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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 6.07 -50.92 1 4 -1 69 239.254 3
Lo Low (pH 4.5-6) 2.31 6.33 -52.54 2 4 0 70 240.262 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.63 8.18 -9.28 1 3 0 47 276.376 9

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 2100 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80901 Z80901 HaCaT (Keratinocytes) 2100 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Mid Mid (pH 6-8) 1.59 5.79 -89.07 1 7 -2 127 342.303 2
Lo Low (pH 4.5-6) 1.01 4.25 -18.97 2 7 0 118 344.319 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1I2-2-E Pregnane X Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 27 0.27 Binding ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 2300 0.20 ADME/T ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 1500 0.21 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 2100 0.20 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 2210 0.20 ADME/T ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 3290 0.20 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 27 0.27 Binding ≤ 1μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 27 0.27 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2100 0.20 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2300 0.20 ADME/T ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 3290 0.20 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Mid Mid (pH 6-8) 7.90 18.51 -6.65 0 4 0 68 536.797 11

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 12 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 12 0.69 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 12 0.69 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 3.61 -6.89 1 3 0 37 214.268 1
Lo Low (pH 4.5-6) 2.51 4.94 -100.78 3 3 2 40 216.284 1

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.75 9.24 -3.9 2 3 0 50 460.743 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.04 4.37 -14.47 4 8 0 141 562.744 7

Analogs

43510171
43510171
43510173
43510173

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 5.68 -47.73 1 3 -1 60 249.33 2
Lo Low (pH 4.5-6) 2.51 3.87 -6.61 2 3 0 58 250.338 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.60 13.52 -55.8 0 3 -1 57 453.687 1

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 -2.44 -131.58 5 6 2 75 477.649 5

Analogs

39293733
39293733
39293735
39293735

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 130 0.54 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 150 0.53 Binding ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 5000 0.41 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 3600 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 130 0.54 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 150 0.53 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 130 0.54 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 150 0.53 Binding ≤ 10μM
Z50591 Z50591 Bos Taurus 5000 0.41 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3600 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 5.98 -50.1 1 4 -1 70 249.286 1

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 6.73 -0.49 0 0 0 0 136.238 0

Analogs

1530690
1530690
1849472
1849472
8602413
8602413
13319948
13319948
44699472
44699472

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 6750 0.26 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.27 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 35 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.33 ADME/T ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1500 0.29 Binding ≤ 10μM
Z100267-1-O Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other Other 12 0.40 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
Z80132-2-O EL4 (Thymoma Cells) (cluster #2 Of 2), Other Other 535 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 904 0.30 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.28 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 7200 0.26 Functional ≤ 10μM
Z80296-1-O MVLN (cluster #1 Of 1), Other Other 300 0.33 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.30 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 420 0.32 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 50 0.37 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 9860 0.25 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 0.25 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 5 0.42 Binding ≤ 1μM
Z100267 Z100267 Anti-estrogen Binding Site (AEBS) 1 0.45 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.35 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 11.9 0.40 Binding ≤ 1μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 100 0.35 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 35 0.37 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 5 0.42 Binding ≤ 10μM
Z100267 Z100267 Anti-estrogen Binding Site (AEBS) 1 0.45 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 1500 0.29 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.35 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 11.9 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1584.89319 0.29 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 100 0.35 Binding ≤ 10μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 6750 0.26 Binding ≤ 10μM
PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 6750 0.26 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 6750 0.26 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 6750 0.26 Binding ≤ 10μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 6800 0.26 Binding ≤ 10μM
Q8AWE3_CHICK Q8AWE3 Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick 3400 0.27 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 35 0.37 Binding ≤ 10μM
Z80132 Z80132 EL4 (Thymoma Cells) 535 0.31 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2540 0.28 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1660 0.29 Functional ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 170 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.11 0.50 Functional ≤ 10μM
Z80227 Z80227 MCF7-ADR (Breast Carcinoma Cells) 2000 0.28 Functional ≤ 10μM
Z80231 Z80231 MCF7S (Breast Carcinoma Cells) 7200 0.26 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 10000 0.25 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 50 0.37 Functional ≤ 10μM
Z80296 Z80296 MVLN 300 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.25 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 1000 0.30 Functional ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 900 0.30 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 200 0.33 ADME/T ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 10000 0.25 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.06 15.81 -35.9 1 2 1 14 372.532 8
Hi High (pH 8-9.5) 6.06 13.36 -4.97 0 2 0 12 371.524 8

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC3-3-E Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 1.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 9000 1.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.61 -43.26 0 2 -1 40 87.098 2

Analogs

39296029
39296029
39261896
39261896

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 100 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 100 0.43 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 100 0.43 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 100 0.43 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1300 0.36 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 100 0.43 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 100 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 3.62 -52.26 1 7 -1 102 330.345 2
Mid Mid (pH 6-8) 0.48 4.62 -20.35 1 7 0 96 331.353 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 5320 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 5630 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3500 0.23 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 5630 0.22 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.54 14.58 -52.43 0 3 -1 57 453.687 1
Lo Low (pH 4.5-6) 6.54 12.61 -7.5 1 3 0 54 454.695 1

Analogs

1661
1661

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-1-O A427 (cluster #1 Of 4), Other Other 5130 0.39 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.37 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 3240 0.40 Functional ≤ 10μM
Z80008-2-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other Other 310 0.48 Functional ≤ 10μM
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 2200 0.42 Functional ≤ 10μM
Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 6170 0.38 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 2650 0.41 Functional ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other Other 2040 0.42 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 981 0.44 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 4900 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5700 0.39 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 300 0.48 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 3240 0.40 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 220 0.49 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 1000 0.44 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 5950 0.39 Functional ≤ 10μM
Z80807-1-O D283 Cell Line (cluster #1 Of 1), Other Other 6800 0.38 Functional ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 2500 0.41 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 5000 0.39 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2200 0.42 Functional ≤ 10μM
Z81235-1-O M4Beu Cell Line (cluster #1 Of 1), Other Other 1200 0.44 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1900 0.42 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5700 0.39 Functional ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 2200 0.42 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 4), Other Other 2470 0.41 ADME/T ≤ 10μM
Z81325-1-O SR (Leukemia Cells) (cluster #1 Of 1), Other Other 1860 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 310 0.48 Functional ≤ 10μM
Z103204 Z103204 A427 5130 0.39 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 2200 0.42 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 6170 0.38 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2470 0.41 Functional ≤ 10μM
Z80807 Z80807 D283 Cell Line 6800 0.38 Functional ≤ 10μM
Z80112 Z80112 DAN-G 2650 0.41 Functional ≤ 10μM
Z80887 Z80887 H2981 Cell Line 5000 0.39 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1900 0.42 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2040 0.42 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 2200 0.42 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 2200 0.42 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1097.64 0.44 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 4090 0.40 Functional ≤ 10μM
Z81235 Z81235 M4Beu Cell Line 1200 0.44 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3710 0.40 Functional ≤ 10μM
Z80231 Z80231 MCF7S (Breast Carcinoma Cells) 300 0.48 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3900 0.40 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 3240 0.40 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 220 0.49 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.37 Functional ≤ 10μM
Z80473 Z80473 SISO 1000 0.44 Functional ≤ 10μM
Z81338 Z81338 T-cells 2200 0.42 Functional ≤ 10μM
Z80604 Z80604 YAPC 5950 0.39 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2470 0.41 ADME/T ≤ 10μM
Z81325 Z81325 SR (Leukemia Cells) 1860 0.42 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.08 6.61 -40.9 3 4 0 71 305.205 8

Analogs

4104785
4104785
5529951
5529951
5912487
5912487
6556209
6556209
519249
519249

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 5.81 -48.73 1 3 -1 60 251.346 2
Lo Low (pH 4.5-6) 2.88 4.01 -6.26 2 3 0 58 252.354 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7300 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 4600 0.22 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 8.42 -97.27 2 12 -2 207 470.342 7

Analogs

5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226
19144231
19144231

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100275 Z100275 Hemozoin 400 0.41 Binding ≤ 1μM
HRP1_PLAFA P05227 Histidine-rich Protein, Plafa 400 0.41 Binding ≤ 1μM
Z100275 Z100275 Hemozoin 400 0.41 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2500 0.36 Binding ≤ 10μM
HRP1_PLAFA P05227 Histidine-rich Protein, Plafa 400 0.41 Binding ≤ 10μM
PRIO_HUMAN P04156 Prion Protein, Human 4000 0.34 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 1500 0.37 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 40 0.47 Functional ≤ 10μM
Z101682 Z101682 BK Polyomavirus 1700 0.37 Functional ≤ 10μM
Z50424 Z50424 Cryptosporidium Parvum 27 0.48 Functional ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 0.1 0.64 Functional ≤ 10μM
Z50468 Z50468 Giardia Intestinalis 401 0.41 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 9665 0.32 Functional ≤ 10μM
Z100275 Z100275 Hemozoin 76.5 0.45 Functional ≤ 10μM
Z100498 Z100498 Hepatocytes 1900 0.36 Functional ≤ 10μM
HRP1_PLAFA P05227 Histidine-rich Protein, Plafa 76.5 0.45 Functional ≤ 10μM
Z50473 Z50473 Plasmodium Berghei 72 0.45 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 223 0.42 Functional ≤ 10μM
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 105.3 0.44 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 10 0.51 Functional ≤ 10μM
Z102013 Z102013 Plasmodium Malariae 127.9 0.44 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 11.9 0.50 Functional ≤ 10μM
Z50474 Z50474 Plasmodium Yoelii 106 0.44 Functional ≤ 10μM
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 4000 0.34 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 8300 0.32 ADME/T ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 31.828 0.48 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 600 0.40 ADME/T ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 188.5 0.43 ADME/T ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 64 0.46 ADME/T ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 5100 0.34 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.01 10.55 -81.48 3 3 2 31 321.896 8

Analogs

3919243
3919243
3947475
3947475
3947476
3947476
4096248
4096248
4102407
4102407

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 200 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 200 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.45 -1.23 -55.09 5 9 -1 168 353.303 5

Analogs

33737268
33737268

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 70 0.29 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 80 0.29 Binding ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 9800 0.21 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 8600 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 500 0.26 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1100 0.25 Binding ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 9800 0.21 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 1700 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 4.82 -135.41 4 12 -2 214 472.358 11

Analogs

8762249
8762249
8762252
8762252
8835967
8835967
8835968
8835968
8952537
8952537

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4710 0.23 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 630 0.26 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 3260 0.23 Functional ≤ 10μM
Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 2500 0.24 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5700 0.22 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 6000 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 2610 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 2980 0.23 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 9770 0.21 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other Other 6000 0.22 ADME/T ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other Other 3800 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 2980 0.23 Functional ≤ 10μM
Z103205 Z103205 A431 3260 0.23 Functional ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.42 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 4710 0.23 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2610 0.24 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 2500 0.24 Functional ≤ 10μM
Z50652 Z50652 Influenza A Virus 5700 0.22 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 6000 0.22 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 9770 0.21 Functional ≤ 10μM
Z100499 Z100499 SARS Coronavirus 630 0.26 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 6000 0.22 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3800 0.23 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.86 14.43 -48.14 0 3 -1 57 453.687 2
Lo Low (pH 4.5-6) 6.86 12.66 -7.5 1 3 0 54 454.695 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 9700 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.5 1.09 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 10 0.93 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.12 -5.47 -13.37 2 6 0 107 175.116 2
Hi High (pH 8-9.5) -4.12 -4.62 -15.59 2 6 0 107 175.116 2
Hi High (pH 8-9.5) -0.93 -8.02 -141.02 3 6 -2 120 174.108 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 0.07 -59.43 4 8 -1 147 335.288 5

Analogs

14824781
14824781

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 670 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 670 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.64 1.93 -48.68 1 5 1 41 394.491 4

Analogs

4962948
4962948
4962950
4962950
4962952
4962952
13831583
13831583
13831584
13831584

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.96 11.41 -51.43 0 2 -1 40 301.45 2
Lo Low (pH 4.5-6) 4.96 9.4 -5.38 1 2 0 37 302.458 2

Analogs

34541932
34541932

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.69 10.67 -58.61 0 3 -1 57 315.433 2
Lo Low (pH 4.5-6) 3.69 8.68 -13.37 1 3 0 54 316.441 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.95 15.46 -132.8 5 14 2 174 826.988 10

Analogs

5924156
5924156
9212382
9212382
3202006
3202006

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 8.23 -44.09 2 5 1 56 355.458 3
Hi High (pH 8-9.5) 3.18 5.93 -7.91 1 5 0 55 354.45 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.56 13.39 -42.22 4 13 1 155 811.997 10
Mid Mid (pH 6-8) 5.56 16.11 -120.28 5 13 2 157 813.005 10

Analogs

3978828
3978828
3978829
3978829
4273370
4273370
4273371
4273371
4273372
4273372

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
PA2A-1-E Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GD-2-E Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GE-2-E Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GF-2-E Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
PYGM-1-E Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
Q7T3S7-1-E Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1430 0.25 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50418-4-O Trypanosoma Brucei (cluster #4 Of 6), Other Other 4000 0.23 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 2200 0.24 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 4000 0.23 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 1000 0.25 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 1800 0.24 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4400 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GD_HUMAN Q9UNK4 Group IID Secretory Phospholipase A2, Human 2.5 0.36 Binding ≤ 1μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 2.5 0.36 Binding ≤ 1μM
PA2GF_HUMAN Q9BZM2 Group IIF Secretory Phospholipase A2, Human 2.5 0.36 Binding ≤ 1μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 2.5 0.36 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1900 0.24 Binding ≤ 10μM
DPOLB_RAT P06766 DNA Polymerase Beta, Rat 4800 0.23 Binding ≤ 10μM
PYGM_RABIT P00489 Glycogen Phosphorylase, Muscle Form, Rabit 9000 0.21 Binding ≤ 10μM
PA2GD_HUMAN Q9UNK4 Group IID Secretory Phospholipase A2, Human 2.5 0.36 Binding ≤ 10μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 2.5 0.36 Binding ≤ 10μM
PA2GF_HUMAN Q9BZM2 Group IIF Secretory Phospholipase A2, Human 2.5 0.36 Binding ≤ 10μM
Q7T3S7_ECHCA Q7T3S7 Phospholipase A2, Echca 2300 0.24 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 2.5 0.36 Binding ≤ 10μM
PA21B_NAJME P00599 Phospholipase A2 Isozyme DE-I, Najme 2900 0.23 Binding ≤ 10μM
PA2A_PROFL P59264 Phospholipase A2 Isozyme PLA-A, Profl 2500 0.24 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 2500 0.24 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 3330 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.42 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 1430 0.25 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1800 0.24 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 1000 0.25 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 4000 0.23 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 2200 0.24 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 4000 0.23 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 4400 0.23 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.79 12.05 -49.78 1 3 -1 60 455.703 1
Lo Low (pH 4.5-6) 6.79 10.29 -5.45 2 3 0 58 456.711 1

Analogs

13523718
13523718

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHK3-1-E Histidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
AHK4-1-E Histidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHK3_ARATH Q9C5U1 Histidine Kinase, Arath 700 0.54 Binding ≤ 1μM
AHK3_ARATH Q9C5U1 Histidine Kinase, Arath 700 0.54 Binding ≤ 10μM
AHK4_ARATH Q9C5U0 Histidine Kinase, Arath 1100 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 2.82 -11.33 3 6 0 87 219.248 4

Analogs

8214780
8214780
8143636
8143636

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 583 0.29 Binding ≤ 10μM
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 387 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 583 0.29 Binding ≤ 1μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 387 0.30 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 81 0.33 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 583 0.29 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 387 0.30 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 81 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.92 -2.28 -35.82 3 3 1 46 416.67 0

Analogs

1319141
1319141
4164459
4164459

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 8.17 -53.77 1 4 1 34 335.427 0

Analogs

1530546
1530546

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.86 2.93 -31.05 3 3 0 68 161.226 5
Hi High (pH 8-9.5) -1.86 2.59 -42.33 2 3 -1 66 160.218 5

Analogs

4692659
4692659
12412601
12412601
14686820
14686820
17003397
17003397
17149644
17149644

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 9.05 -41.6 2 6 1 69 385.484 5

Analogs

9230252
9230252
12672222
12672222
12672225
12672225
3954147
3954147

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_BOVIN Q27963 Synaptic Vesicular Amine Transporter, Bovin 10000 0.24 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 6.95 -16.41 3 7 0 99 400.475 3
Hi High (pH 8-9.5) 2.34 2.71 -40.81 2 7 -1 98 399.467 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80039-2-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1890 0.35 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1580 0.35 Functional ≤ 10μM
Z80697-2-O Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other Other 1460 0.36 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1820 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1820 0.35 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1580 0.35 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1460 0.36 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 1890 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.63 9.98 -38.69 1 4 -1 77 321.437 12
Hi High (pH 8-9.5) 5.63 13.13 -99.71 0 4 -2 80 320.429 12
Hi High (pH 8-9.5) 5.63 9.89 -41.32 1 4 -1 77 321.437 12

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.33 -4.56 -47.5 4 6 -1 121 191.159 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1080 0.76 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4090 0.69 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 470 0.81 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 4720 0.68 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4450 0.68 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 3210 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 470 0.81 Binding ≤ 1μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 3210 0.70 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1080 0.76 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 470 0.81 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 4450 0.68 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4720 0.68 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4090 0.69 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 0.14 -48.46 2 4 -1 81 153.113 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 7610 0.72 Binding ≤ 10μM
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 9800 0.70 Binding ≤ 10μM
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 6270 0.73 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 7790 0.72 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 6160 0.73 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9320 0.70 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 870 0.85 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 7280 0.72 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 6610 0.73 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 7780 0.72 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 9200 0.71 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 7130 0.72 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 5700 0.73 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4080 0.75 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 3730 0.76 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 8460 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 920 0.85 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 870 0.85 Binding ≤ 1μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 8460 0.71 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 9320 0.70 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 7610 0.72 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 7280 0.72 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 6610 0.73 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 7780 0.72 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 3730 0.76 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 3670 0.76 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 7130 0.72 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 5700 0.73 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4080 0.75 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4800 0.74 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 7790 0.72 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 6160 0.73 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 2.22 -47.43 1 3 -1 60 137.114 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2500 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2500 0.18 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.94 17.05 -60.45 3 9 0 142 592.696 7
Lo Low (pH 4.5-6) 5.94 15.08 -32.37 4 9 1 139 593.704 7
Lo Low (pH 4.5-6) 5.94 15.05 -32.61 4 9 1 139 593.704 7

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABP4-2-E Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic Eukaryotes 930 0.47 Binding ≤ 10μM
FABP5-2-E Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic Eukaryotes 802 0.47 Binding ≤ 10μM
FABPH-3-E Fatty Acid Binding Protein Muscle (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
FABPI-2-E Fatty Acid Binding Protein Intestinal (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.45 Binding ≤ 10μM
TLR2-1-E Toll-like Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.41 Functional ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other Other 5000 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABP4_HUMAN P15090 Fatty Acid Binding Protein Adipocyte, Human 336 0.50 Binding ≤ 1μM
FABP5_HUMAN Q01469 Fatty Acid Binding Protein Epidermal, Human 802 0.47 Binding ≤ 1μM
FABP4_HUMAN P15090 Fatty Acid Binding Protein Adipocyte, Human 336 0.50 Binding ≤ 10μM
FABP5_HUMAN Q01469 Fatty Acid Binding Protein Epidermal, Human 1200 0.46 Binding ≤ 10μM
FABPI_HUMAN P12104 Fatty Acid Binding Protein Intestinal, Human 1700 0.45 Binding ≤ 10μM
FABPH_HUMAN P05413 Fatty Acid Binding Protein Muscle, Human 2600 0.43 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5000 0.41 Functional ≤ 10μM
TLR2_HUMAN O60603 Toll-like Receptor 2, Human 5000 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.06 2.36 -44.91 0 2 -1 40 255.422 14

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 7600 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2250 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 6400 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4800 0.23 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3700 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLB_RAT P06766 DNA Polymerase Beta, Rat 3700 0.23 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 8800 0.21 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3370 0.23 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 3400 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.42 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2250 0.24 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4800 0.23 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 6400 0.22 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 3700 0.23 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.73 12.27 -52.74 1 3 -1 60 455.703 1
Lo Low (pH 4.5-6) 6.73 10.3 -5.37 2 3 0 58 456.711 1

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 5.99 -9.08 2 5 0 66 203.249 3

Analogs

3881785
3881785
4023974
4023974
4028737
4028737
4028847
4028847
4028848
4028848

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 7.63 -40.21 1 3 1 25 249.378 0

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 5930 0.22 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 8600 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 5930 0.22 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 8600 0.21 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.81 9.73 -53.6 2 4 -1 81 471.702 1
Lo Low (pH 4.5-6) 5.81 7.75 -7.1 3 4 0 78 472.71 1

Analogs

2387305
2387305

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 3.65 -43.97 0 4 -1 66 145.134 5

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page.num = 1
catalog.name = npactnp
filter.purchasability = purchasable

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'npactnp' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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