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) -4.59 -3.5 -11.32 2 9 0 156 254.087 4
Ref Reference (pH 7) -1.93 -6.93 -238.98 3 9 -3 169 253.079 4
Mid Mid (pH 6-8) -1.93 -8.07 -117.79 4 9 -2 166 254.087 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 10000 0.88 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.88 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) -1.70 -0.64 -115.99 1 5 -2 100 138.015 2
Mid Mid (pH 6-8) -1.70 0.47 -223.24 0 5 -3 103 137.007 2

Analogs

12495043
12495043
16343477
16343477
24973143
24973143
12494625
12494625

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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

8215517
8215517

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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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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) -1.77 -3.12 -135.84 2 6 -2 113 168.041 3
Ref Reference (pH 7) -2.45 -1.03 -138.28 1 6 -2 110 168.041 4
Ref Reference (pH 7) -1.81 -1.29 -130.45 1 6 -2 110 168.041 4

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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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

31308647
31308647
31308651
31308651
35000839
35000839
35000840
35000840
35000842
35000842

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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

12402869
12402869

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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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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) -4.22 -7.52 -180.6 6 19 -3 308 520.157 8
Mid Mid (pH 6-8) -4.53 -4.25 -237.08 6 19 -3 308 520.157 8

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

19850119
19850119
13431057
13431057
13431059
13431059

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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

13431057
13431057
13431059
13431059
13431061
13431061
13431062
13431062
19850119
19850119

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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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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

33979243
33979243
33979244
33979244
33979245
33979245
33979246
33979246
8215882
8215882

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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

12495073
12495073
13516860
13516860
13519459
13519459
33979251
33979251
33979252
33979252

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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

12495073
12495073
13516860
13516860
13519459
13519459
33979251
33979251
33979252
33979252

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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
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 61 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 61 0.35 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 61 0.35 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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR17-1-E Uracil Nucleotide/cysteinyl Leukotriene Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1140 0.33 Binding ≤ 10μM
P2RY6-1-E Pyrimidinergic Receptor P2Y6 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR17_HUMAN Q13304 Uracil Nucleotide/cysteinyl Leukotriene Receptor, Human 1140 0.33 Binding ≤ 10μM
P2RY6_HUMAN Q15077 Pyrimidinergic Receptor P2Y6, Human 100 0.39 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

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
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.33 Functional ≤ 10μM
P2RY4-1-E Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.34 Functional ≤ 10μM
P2RY6-1-E Pyrimidinergic Receptor P2Y6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY2_MOUSE P35383 P2Y Purinoceptor 2, Mouse 1260 0.28 Functional ≤ 10μM
P2RY2_RAT P41232 Purinergic Receptor P2Y2, Rat 130 0.33 Functional ≤ 10μM
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 100 0.34 Functional ≤ 10μM
P2RY4_RAT O35811 Pyrimidinergic Receptor P2Y4, Rat 2600 0.27 Functional ≤ 10μM
P2RY4_HUMAN P51582 Pyrimidinergic Receptor P2Y4, Human 100 0.34 Functional ≤ 10μM
P2RY6_HUMAN Q15077 Pyrimidinergic Receptor P2Y6, Human 424 0.31 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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GRP78-1-E 78 KDa Glucose-regulated Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3830 0.28 Binding ≤ 10μM
HSP7C-1-E Heat Shock Cognate 71 KDa Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.36 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 69 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 0.91 0.47 Binding ≤ 1μM
HSP7C_BOVIN P19120 Heat Shock Cognate 71 KDa Protein, Bovin 110 0.36 Binding ≤ 1μM
HSP7C_HUMAN P11142 Heat Shock Cognate 71 KDa Protein, Human 260 0.34 Binding ≤ 1μM
5NTD_RAT P21588 5'-nucleotidase, Rat 0.91 0.47 Binding ≤ 10μM
GRP78_HUMAN P11021 78 KDa Glucose-regulated Protein, Human 2170 0.29 Binding ≤ 10μM
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.26 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.26 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.26 Binding ≤ 10μM
HSP7C_BOVIN P19120 Heat Shock Cognate 71 KDa Protein, Bovin 110 0.36 Binding ≤ 10μM
HSP7C_HUMAN P11142 Heat Shock Cognate 71 KDa Protein, Human 260 0.34 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 10000 0.26 Functional ≤ 10μM
P2RY1_MELGA P49652 P2Y Purinoceptor 1, Melga 100 0.36 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.41 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 69 0.37 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
Hi High (pH 8-9.5) 3.79 9.28 -36.43 1 2 1 8 233.379 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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.23 Binding ≤ 10μM
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.25 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.33 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.26 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.29 Functional ≤ 10μM
P2RX4-1-E P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Functional ≤ 10μM
P2RX5-1-E P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RX6-1-E P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.23 Functional ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.32 Functional ≤ 10μM
P2RY4-1-E Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.26 Functional ≤ 10μM
P2Y11-1-E Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.25 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 3190 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.23 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2800 0.25 Binding ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 1500 0.26 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 56 0.33 Functional ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1400 0.26 Functional ≤ 10μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 340 0.29 Functional ≤ 10μM
P2RX4_RAT P51577 P2X Purinoceptor 4, Rat 1000 0.27 Functional ≤ 10μM
P2RX4_HUMAN Q99571 P2X Purinoceptor 4, Human 500 0.28 Functional ≤ 10μM
P2RX5_RAT P51578 P2X Purinoceptor 5, Rat 1000 0.27 Functional ≤ 10μM
P2RX6_RAT P51579 P2X Purinoceptor 6, Rat 1000 0.27 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.35 Functional ≤ 10μM
P2Y11_HUMAN Q96G91 Purinergic Receptor P2Y11, Human 3300 0.25 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 3190 0.25 Functional ≤ 10μM
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 230 0.30 Functional ≤ 10μM
P2RY4_RAT O35811 Pyrimidinergic Receptor P2Y4, Rat 1800 0.26 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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_RAT P49651 Purinergic Receptor P2Y1, Rat 590 0.28 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

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) -3.93 2.3 -113.35 0 5 -1 72 182.136 4

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) -2.38 -1.39 -227.43 1 7 -3 133 183.032 4
Mid Mid (pH 6-8) -2.38 -2.53 -113.57 2 7 -2 130 184.04 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOL-3-V Human Herpesvirus 6 DNA Polymerase (cluster #3 Of 4), Viral Viruses 280 1.31 Binding ≤ 10μM
Q72547-6-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #6 Of 6), Viral Viruses 2030 1.14 Binding ≤ 10μM
Z50613-1-O Avian Myeloblastosis Virus (cluster #1 Of 1), Other Other 9310 1.01 Binding ≤ 10μM
Z50530-5-O Human Herpesvirus 5 (cluster #5 Of 5), Other Other 7000 1.03 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOL_VZVD P09252 DNA Polymerase, Vzvd 280 1.31 Binding ≤ 1μM
Z50613 Z50613 Avian Myeloblastosis Virus 9310 1.01 Binding ≤ 10μM
DPOL_VZVD P09252 DNA Polymerase, Vzvd 280 1.31 Binding ≤ 10μM
DPOL_HCMVA P08546 Human Herpesvirus 5 DNA Polymerase, Hcmva 2500 1.12 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 2030 1.14 Binding ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 7000 1.03 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) -1.71 -2.5 -120.9 1 5 -2 100 123.988 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) -3.16 -1.64 -123.1 3 8 -2 144 209.098 5

Analogs

30725927
30725927
4096363
4096363
4097100
4097100
3870071
3870071

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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) -3.75 -9.99 -142.09 4 10 -2 171 299.172 4

Analogs

4097101
4097101
30725927
30725927
4096363
4096363
3870071
3870071
3870072
3870072

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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) -3.75 -10.22 -137.87 4 10 -2 171 299.172 4

Analogs

4096362
4096362

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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) -3.75 -10.63 -151.53 4 10 -2 171 299.172 4

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) -3.38 -6.71 -120.99 7 9 -1 180 253.175 8

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) -4.11 4.51 -121.31 2 8 -1 128 343.325 6
Mid Mid (pH 6-8) -4.11 3.36 -49.82 3 8 0 125 344.333 6
Lo Low (pH 4.5-6) -4.11 3.81 -98.96 4 8 1 127 345.341 6

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) -3.37 -6.99 -324.8 3 12 -4 215 336.082 6
Mid Mid (pH 6-8) -3.37 -8.15 -209.63 4 12 -3 212 337.09 6
Lo Low (pH 4.5-6) -3.37 -9.05 -117.34 5 12 -2 209 338.098 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX1_RAT P47824 P2X Purinoceptor 1, Rat 3000 0.48 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) -0.76 0.89 -129.43 1 7 -2 123 245.127 4
Hi High (pH 8-9.5) -0.76 1.89 -195.99 0 7 -3 125 244.119 4
Mid Mid (pH 6-8) -0.76 -0.27 -42.2 2 7 -1 120 246.135 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PEPD-1-E Xaa-Pro Dipeptidase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 1.13 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 300 0.91 Binding ≤ 1μM
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 300 0.91 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) -0.80 1.7 -214.18 0 6 -3 113 165.017 3
Mid Mid (pH 6-8) -0.80 0.53 -102.67 1 6 -2 110 166.025 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 84 0.99 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 47.1 1.03 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) -4.26 -2.26 -49.62 4 6 -1 128 168.065 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 84 0.99 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 47.1 1.03 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) -4.26 -2.32 -49.76 4 6 -1 128 168.065 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-2-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #2 Of 2), Bacterial Bacteria 2000 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AROA_ECOLI P0A6D3 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli 160 0.95 Binding ≤ 1μM
AROA_ECOLI P0A6D3 5-enolpyruvylshikimate-3-phosphate Synthase, Ecoli 160 0.95 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) -2.84 -0.07 -110.02 2 6 -2 120 167.057 4
Lo Low (pH 4.5-6) -2.84 -1.18 -47.65 3 6 -1 117 168.065 4

Analogs

12494630
12494630
12495043
12495043
12495048
12495048
16343477
16343477
24973143
24973143

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-3-E Squalene Synthetase (cluster #3 Of 4), Eukaryotic Eukaryotes 2600 0.33 Binding ≤ 10μM
FNTA-2-F Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #2 Of 2), Fungal Fungi 75 0.42 Binding ≤ 10μM
FNTB-2-F Protein Farnesyltransferase Beta Subunit (cluster #2 Of 2), Fungal Fungi 75 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_YEAST P22007 Protein Farnesyltransferase Beta Subunit, Yeast 75 0.42 Binding ≤ 1μM
FNTA_YEAST P29703 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Yeast 75 0.42 Binding ≤ 1μM
FNTB_YEAST P22007 Protein Farnesyltransferase Beta Subunit, Yeast 75 0.42 Binding ≤ 10μM
FNTA_YEAST P29703 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Yeast 75 0.42 Binding ≤ 10μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 2600 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) 3.37 9.67 -242.08 0 7 -3 122 379.306 11
Mid Mid (pH 6-8) 3.37 8.53 -122.03 1 7 -2 119 380.314 11

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) 4.38 2.51 -134.92 0 4 -2 72 300.335 9

Analogs

12501438
12501438

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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) -4.75 4.38 -217.61 2 11 -2 177 422.296 8
Mid Mid (pH 6-8) -4.75 3.22 -112.63 3 11 -1 175 423.304 8
Lo Low (pH 4.5-6) -4.75 3.67 -154.1 4 11 0 176 424.312 8

Analogs

5785202
5785202

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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 330 0.65 Binding ≤ 10μM
CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 1050 0.60 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 63 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 330 0.65 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 63 0.72 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 330 0.65 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 63 0.72 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1050 0.60 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) 0.67 4.09 -121.92 0 7 -2 118 217.073 3

Analogs

8551105
8551105
8551106
8551106
8551107
8551107
8551108
8551108

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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) -1.43 -10.48 -149.68 4 13 -2 213 454.332 7

Analogs

1655964
1655964

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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) 0.61 3.8 -137.26 0 4 -2 72 186.103 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) -2.18 -3.36 -116.8 3 5 -1 100 140.055 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) -1.81 -1.91 -130.51 1 6 -2 109 168.041 4

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) -2.26 -3.31 -137.8 2 6 -2 113 170.057 4
Mid Mid (pH 6-8) -2.26 -4.46 -46.79 3 6 -1 110 171.065 4

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) -2.38 -0.86 -203.04 1 7 -3 133 183.032 4
Mid Mid (pH 6-8) -2.38 -2.02 -98.17 2 7 -2 130 184.04 4

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = efihad
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

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 'efihad' 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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