UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8214760
8214760
8143632
8143632

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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) -5.28 -14.78 -150.46 19 19 3 339 584.604 11
Mid Mid (pH 6-8) -5.28 -16.18 -95.14 18 19 2 335 583.596 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) -5.51 -26.31 -19.41 14 19 0 321 645.608 9
Mid Mid (pH 6-8) -5.51 -25.34 -49.38 15 19 1 326 646.616 9

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) -5.51 -26.09 -18.7 14 19 0 321 645.608 9
Mid Mid (pH 6-8) -5.51 -25.4 -47.44 15 19 1 326 646.616 9

Analogs

33845547
33845547
1531140
1531140

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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) 2.56 2.24 -6.83 0 1 0 17 164.248 3

Analogs

35525
35525

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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) 2.39 0.76 -13.88 1 5 0 65 245.234 2
Hi High (pH 8-9.5) 2.39 1.69 -51.13 0 5 -1 68 244.226 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) 3.60 7.87 -12.94 0 6 0 67 342.347 5

Analogs

608165
608165

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 5080 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 5080 0.27 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) 2.70 7.84 -11.18 0 6 0 57 369.417 2

Analogs

5699358
5699358
5699362
5699362

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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) 2.91 3.61 -10.65 2 4 0 75 240.214 0
Hi High (pH 8-9.5) 2.91 4.53 -45.52 1 4 -1 77 239.206 0

Analogs

4349519
4349519
4349523
4349523
4349525
4349525
12153134
12153134
33831307
33831307

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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 7000 0.23 Functional ≤ 10μM
Z80150-2-O H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other Other 5040 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80150 Z80150 H9c2 (Cardiomyoblast Cells) 5040 0.23 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 7000 0.23 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) 0.19 -7.45 -17.67 7 11 0 190 448.38 4
Hi High (pH 8-9.5) 0.19 -6.47 -66.86 6 11 -1 193 447.372 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) -2.03 -7.26 -11.03 5 7 0 113 158.117 1
Hi High (pH 8-9.5) -2.78 -12.09 -35.58 6 7 1 122 159.125 1
Hi High (pH 8-9.5) -2.78 -13.67 -13.57 5 7 0 120 158.117 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) -2.03 -7.26 -11.05 5 7 0 113 158.117 1
Hi High (pH 8-9.5) -2.78 -13.65 -13.6 5 7 0 120 158.117 1
Hi High (pH 8-9.5) -2.78 -12.06 -35.62 6 7 1 122 159.125 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) 4.74 4.12 -16.76 4 6 0 115 376.364 0
Hi High (pH 8-9.5) 4.74 5.13 -66.02 3 6 -1 118 375.356 0
Hi High (pH 8-9.5) 3.56 7.4 -123 1 6 -2 118 374.348 0

Analogs

5368587
5368587
5945454
5945454
13536861
13536861

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 3190 0.37 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7360 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_MOUSE Q8BW75 Monoamine Oxidase B, Mouse 3190 0.37 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 4910 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) 3.33 7.98 -12.07 0 4 0 39 285.343 3

Analogs

6488408
6488408
6488440
6488440
6495064
6495064
6495091
6495091
17005431
17005431

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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) 0.34 4.45 -16.18 1 4 0 64 264.321 0

Analogs

12153977
12153977
12153978
12153978
12153979
12153979
34448977
34448977

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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) 2.65 -0.24 -2.48 1 1 0 20 154.253 1

Analogs

370772
370772

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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) -0.97 -1.19 -16.13 4 7 0 110 209.209 3
Lo Low (pH 4.5-6) -0.97 -0.93 -38.71 5 7 1 111 210.217 3
Lo Low (pH 4.5-6) -0.97 -5.3 -37.36 5 7 1 111 210.217 3

Analogs

370776
370776

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8500 0.47 Binding ≤ 10μM
SAHH-1-E Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SAHH_HUMAN P23526 Adenosylhomocysteinase, Human 280 0.61 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 8500 0.47 Binding ≤ 10μM
SAHH_HUMAN P23526 Adenosylhomocysteinase, Human 280 0.61 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) -0.97 -1.27 -15 4 7 0 110 209.209 3
Lo Low (pH 4.5-6) -0.97 -5.39 -36.69 5 7 1 111 210.217 3
Lo Low (pH 4.5-6) -0.97 -0.9 -38.73 5 7 1 111 210.217 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) 1.54 7.24 -14.5 0 4 0 57 204.181 2

Analogs

4015531
4015531

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80583 Z80583 Vero (Kidney Cells) 0.23 0.71 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) -1.82 -4.43 -23.87 4 9 0 133 268.229 2
Hi High (pH 8-9.5) -1.36 -6.52 -59.54 3 9 -1 137 267.221 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 9500 0.50 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 7300 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 9500 0.50 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 7300 0.51 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) 1.33 3.16 -12.54 1 4 0 60 192.17 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1000 0.53 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9600 0.44 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 7600 0.45 Functional ≤ 10μM
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 6900 0.45 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 900 0.53 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 4900 0.46 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7500 0.45 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 90 0.62 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 384 0.56 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 990 0.53 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 20 0.67 Functional ≤ 10μM
Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 5000 0.46 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 2900 0.48 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 7540 0.45 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.53 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8100 0.45 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 8710 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80040 Z80040 BHK-21 (Kidney Cells) 2000 0.50 Functional ≤ 10μM
Z101794 Z101794 Felid Herpesvirus 1 1000 0.53 Functional ≤ 10μM
Z80942 Z80942 HEL (Embryonic Lung Cells) 1100 0.52 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 110 0.61 Functional ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 20 0.67 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 1100 0.52 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 1100 0.52 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 100 0.61 Functional ≤ 10μM
Z50515 Z50515 Human Herpesvirus 2 1000 0.53 Functional ≤ 10μM
Z50527 Z50527 Human Herpesvirus 3 3640 0.48 Functional ≤ 10μM
Z50518 Z50518 Human Herpesvirus 4 1100 0.52 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 3690 0.48 Functional ≤ 10μM
Z50517 Z50517 Human Herpesvirus 5 Strain AD169 1000 0.53 Functional ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 2500 0.49 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 2900 0.48 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 384 0.56 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 100 0.61 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) -1.61 -0.6 -19.69 4 8 0 119 225.208 4

Analogs

12496173
12496173
35822478
35822478
2053
2053

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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) -1.04 -7.34 -8.93 5 7 0 120 286.28 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4780 0.50 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2190 0.53 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.48 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.48 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.48 Binding ≤ 10μM
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1640 0.54 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1640 0.54 Binding ≤ 10μM
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1640 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 7830 0.48 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 7830 0.48 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 7830 0.48 Binding ≤ 10μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1640 0.54 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 1640 0.54 Binding ≤ 10μM
NISCH_HUMAN Q9Y2I1 Nischarin, Human 1640 0.54 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1400 0.55 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 2190 0.53 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) 1.96 2.54 -7.62 2 3 0 37 202.257 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) 2.50 7.43 -13 0 6 0 57 369.417 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) 0.48 2.35 -11.66 1 4 0 55 202.213 0
Ref Reference (pH 7) 0.48 2.35 -11.88 1 4 0 55 202.213 0

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) 1.75 4.95 -40.62 0 3 -1 57 187.174 0
Mid Mid (pH 6-8) 0.71 4.76 -9.6 0 3 0 51 188.182 0
Mid Mid (pH 6-8) 1.75 3.99 -26.74 1 3 0 54 188.182 0

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 482 0.74 Binding ≤ 10μM
Q43570-1-E Zn Finger Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 754 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 482 0.74 Binding ≤ 1μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 754 0.71 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 482 0.74 Binding ≤ 10μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 754 0.71 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) 1.51 3.16 -12.7 1 3 0 50 162.144 0

Analogs

4556987
4556987
4556988
4556988
4556989
4556989
4556990
4556990
6091549
6091549

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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) -2.09 -10.4 -15.59 4 8 0 124 244.203 2

Analogs

4098179
4098179
4363691
4363691
5223946
5223946
5534515
5534515
5534601
5534601

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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) 1.31 7.89 -15.44 0 3 0 43 246.306 0

Analogs

4832996
4832996
4832997
4832997
4832998
4832998
4832999
4832999
5759008
5759008

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 700 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 700 0.51 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) 2.43 8.67 -7.08 0 2 0 26 232.323 0

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) 2.88 2.78 -13.15 0 4 0 45 229.235 2
Mid Mid (pH 6-8) 2.88 3.84 -22.37 1 4 1 46 230.243 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) 1.98 6.17 -15.92 2 5 0 70 203.249 2

Analogs

1583701
1583701

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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) 5.73 9.29 -12.67 2 5 0 80 404.462 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) 3.55 7.89 -10.72 0 4 0 53 258.273 2

Analogs

6117388
6117388

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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) 3.13 3.69 -11.62 2 4 0 75 240.214 0

Analogs

34583707
34583707
39283830
39283830

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 270 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 270 0.66 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) 1.78 4.24 -7.85 1 3 0 54 188.182 0

Analogs

622126
622126
537809
537809

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 10000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 10000 0.29 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) 1.58 4.81 -12.73 0 6 0 71 352.77 3

Analogs

586517
586517
586518
586518
586520
586520
4081837
4081837

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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) 1.61 8.24 -11.61 0 3 0 43 246.306 0

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2420 0.37 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7680 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2420 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1840 0.38 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 3580 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.35 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5030 0.35 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4210 0.36 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4020 0.36 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4910 0.35 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4720 0.36 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 2000 0.38 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 -4.31 -13.19 5 6 0 110 290.271 1

Analogs

4098705
4098705

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 770 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.37 Binding ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 5700 0.37 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 5200 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 890 0.42 Binding ≤ 1μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 890 0.42 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 770 0.43 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1850 0.40 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 7300 0.36 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2700 0.39 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1500 0.41 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5700 0.37 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5200 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
Ref Reference (pH 7) 3.01 1.74 -10.81 3 5 0 95 270.24 0
Hi High (pH 8-9.5) 3.01 2.52 -45.75 2 5 -1 98 269.232 0

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) 0.02 3.13 -21.32 0 4 0 55 164.164 1

Analogs

5824770
5824770
14556357
14556357
31334855
31334855
33953406
33953406

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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) 3.90 3.44 -5.11 0 1 0 17 192.302 5

Analogs

38778360
38778360
39284619
39284619

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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) 3.54 4.57 -10.59 2 4 0 75 254.241 0

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 501.187234 0.37 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 501.187234 0.37 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 2000 0.33 Binding ≤ 10μM
ATP4A_PIG P19156 Potassium-transporting ATPase Alpha Chain 1, Pig 3800 0.32 Binding ≤ 10μM
ATP4B_PIG P18434 Potassium-transporting ATPase Beta Chain, Pig 3800 0.32 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 2000 0.33 Binding ≤ 10μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 250 0.39 Functional ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 250 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
Ref Reference (pH 7) 2.41 3.99 -43.94 2 6 1 78 346.432 5
Hi High (pH 8-9.5) 2.41 3.56 -24.45 1 6 0 77 345.424 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 501.187234 0.37 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 501.187234 0.37 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 2000 0.33 Binding ≤ 10μM
ATP4A_PIG P19156 Potassium-transporting ATPase Alpha Chain 1, Pig 3800 0.32 Binding ≤ 10μM
ATP4B_PIG P18434 Potassium-transporting ATPase Beta Chain, Pig 3800 0.32 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 2000 0.33 Binding ≤ 10μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 250 0.39 Functional ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 250 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
Ref Reference (pH 7) 2.41 4.06 -43.78 2 6 1 78 346.432 5
Hi High (pH 8-9.5) 2.41 3.62 -13.05 1 6 0 77 345.424 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAK1-2-E Adaptor-associated Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 35 0.61 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 980 0.49 Binding ≤ 10μM
AURKC-2-E Serine/threonine-protein Kinase Aurora-C (cluster #2 Of 2), Eukaryotic Eukaryotes 5300 0.43 Binding ≤ 10μM
BMP2K-2-E BMP-2-inducible Protein Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.63 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.56 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 3200 0.45 Binding ≤ 10μM
CLK2-2-E Dual Specificity Protein Kinase CLK2 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.54 Binding ≤ 10μM
CLK4-2-E Dual Specificity Protein Kinase CLK4 (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.54 Binding ≤ 10μM
DAPK2-2-E Death-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.51 Binding ≤ 10μM
DAPK3-2-E Death-associated Protein Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.53 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
EPHA3-2-E Ephrin Type-A Receptor 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
GAK-2-E Serine/threonine-protein Kinase GAK (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.61 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 957 0.50 Binding ≤ 10μM
KC1E-2-E Casein Kinase I Epsilon (cluster #2 Of 2), Eukaryotic Eukaryotes 3100 0.45 Binding ≤ 10μM
KC1G1-2-E Casein Kinase I Gamma 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3700 0.45 Binding ≤ 10μM
KCC1A-2-E CaM Kinase I Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
KCC1D-2-E CaM Kinase I Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.48 Binding ≤ 10μM
KCC1G-2-E CaM Kinase I Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
KKCC2-2-E CaM-kinase Kinase Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.42 Binding ≤ 10μM
KS6A2-2-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.47 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.48 Binding ≤ 10μM
MARK2-2-E MAP/microtubule Affinity-regulating Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.47 Binding ≤ 10μM
MK08-5-E Mitogen-activated Protein Kinase 8 (cluster #5 Of 5), Eukaryotic Eukaryotes 40 0.61 Binding ≤ 10μM
MK09-3-E C-Jun N-terminal Kinase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 84 0.58 Binding ≤ 10μM
MK10-2-E C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
MK12-2-E MAP Kinase P38 Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
MKNK2-2-E MAP Kinase Signal-integrating Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
PHKG2-2-E Phosphorylase Kinase Gamma Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
PIM2-2-E Serine/threonine-protein Kinase PIM2 (cluster #2 Of 2), Eukaryotic Eukaryotes 460 0.52 Binding ≤ 10μM
PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.50 Binding ≤ 10μM
SLK-2-E Serine/threonine-protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
ST17A-2-E Serine/threonine-protein Kinase 17A (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
ST38L-2-E Serine/threonine-protein Kinase 38-like (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
STK16-1-E Serine/threonine-protein Kinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.52 Binding ≤ 10μM
STK3-2-E Serine/threonine-protein Kinase MST2 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.55 Binding ≤ 10μM
STK4-2-E Serine/threonine-protein Kinase MST1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.47 Binding ≤ 10μM
TNIK-2-E TRAF2- And NCK-interacting Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
TTK-2-E Dual Specificity Protein Kinase TTK (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.58 Binding ≤ 10μM
ULK3-2-E Serine/threonine-protein Kinase ULK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.51 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 35 0.61 Binding ≤ 1μM
BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 25 0.63 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 100 0.58 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 40 0.61 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 22 0.63 Binding ≤ 1μM
DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 610 0.51 Binding ≤ 1μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 410 0.53 Binding ≤ 1μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 300 0.54 Binding ≤ 1μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 260 0.54 Binding ≤ 1μM
TTK_HUMAN P33981 Dual Specificity Protein Kinase TTK, Human 98 0.58 Binding ≤ 1μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1000 0.49 Binding ≤ 1μM
PHKG2_HUMAN P15735 Phosphorylase Kinase Gamma Subunit 2, Human 480 0.52 Binding ≤ 1μM
STK16_HUMAN O75716 Serine/threonine-protein Kinase 16, Human 510 0.52 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 980 0.49 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 38 0.61 Binding ≤ 1μM
STK3_MOUSE Q9JI10 Serine/threonine-protein Kinase MST2, Mouse 220 0.55 Binding ≤ 1μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 180 0.56 Binding ≤ 1μM
PIM2_HUMAN Q9P1W9 Serine/threonine-protein Kinase PIM2, Human 460 0.52 Binding ≤ 1μM
PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 770 0.50 Binding ≤ 1μM
TNIK_HUMAN Q9UKE5 TRAF2- And NCK-interacting Kinase, Human 480 0.52 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 957 0.50 Binding ≤ 1μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 680 0.51 Binding ≤ 1μM
AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 35 0.61 Binding ≤ 10μM
BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 25 0.63 Binding ≤ 10μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 100 0.58 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 40 0.61 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 22 0.63 Binding ≤ 10μM
KCC1A_HUMAN Q14012 CaM Kinase I Alpha, Human 4100 0.44 Binding ≤ 10μM
KCC1D_HUMAN Q8IU85 CaM Kinase I Delta, Human 1400 0.48 Binding ≤ 10μM
KCC1G_HUMAN Q96NX5 CaM Kinase I Gamma, Human 4200 0.44 Binding ≤ 10μM
KKCC2_HUMAN Q96RR4 CaM-kinase Kinase Beta, Human 7500 0.42 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 3100 0.45 Binding ≤ 10μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 3700 0.45 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3200 0.45 Binding ≤ 10μM
DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 610 0.51 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 410 0.53 Binding ≤ 10μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 300 0.54 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 260 0.54 Binding ≤ 10μM
TTK_HUMAN P33981 Dual Specificity Protein Kinase TTK, Human 98 0.58 Binding ≤ 10μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 4000 0.44 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 8000 0.42 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 2400 0.46 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1000 0.49 Binding ≤ 10μM
MARK2_HUMAN Q7KZI7 MAP/microtubule Affinity-regulating Kinase 2, Human 1800 0.47 Binding ≤ 10μM
PHKG2_HUMAN P15735 Phosphorylase Kinase Gamma Subunit 2, Human 480 0.52 Binding ≤ 10μM
KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 2200 0.47 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 1700 0.48 Binding ≤ 10μM
STK16_HUMAN O75716 Serine/threonine-protein Kinase 16, Human 510 0.52 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 2100 0.47 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 2300 0.46 Binding ≤ 10μM
ST38L_HUMAN Q9Y2H1 Serine/threonine-protein Kinase 38-like, Human 2300 0.46 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 980 0.49 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 5300 0.43 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 38 0.61 Binding ≤ 10μM
STK4_HUMAN Q13043 Serine/threonine-protein Kinase MST1, Human 2200 0.47 Binding ≤ 10μM
STK3_MOUSE Q9JI10 Serine/threonine-protein Kinase MST2, Mouse 220 0.55 Binding ≤ 10μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 180 0.56 Binding ≤ 10μM
PIM2_HUMAN Q9P1W9 Serine/threonine-protein Kinase PIM2, Human 460 0.52 Binding ≤ 10μM
PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 770 0.50 Binding ≤ 10μM
TNIK_HUMAN Q9UKE5 TRAF2- And NCK-interacting Kinase, Human 480 0.52 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 957 0.50 Binding ≤ 10μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 680 0.51 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 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) 3.48 6.16 -10.65 1 3 0 46 220.231 0
Mid Mid (pH 6-8) 3.49 4.15 -24.93 1 3 0 46 220.231 0
Mid Mid (pH 6-8) 3.48 6.17 -10.96 1 3 0 46 220.231 0

Analogs

89382
89382

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-5-E Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.61 Functional ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5012 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 17 0.78 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.53 Functional ≤ 10μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 800 0.61 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) 0.85 5.79 -36.36 7 5 1 102 212.664 3
Ref Reference (pH 7) 0.98 5.93 -28.51 7 5 1 100 212.664 4
Mid Mid (pH 6-8) 0.98 5.94 -5.07 6 5 0 98 211.656 4

Analogs

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Activity (Go SEA)

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) 3.06 6.04 -11.94 2 6 0 87 295.298 3

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100715-2-O Nippostrongylus Brasiliensis (cluster #2 Of 2), Other Other 340 0.50 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 1592 0.45 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 37 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50468 Z50468 Giardia Intestinalis 37 0.58 Functional ≤ 10μM
Z100715 Z100715 Nippostrongylus Brasiliensis 340 0.50 Functional ≤ 10μM
Z50467 Z50467 Trichomonas Vaginalis 1590.5 0.45 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) 2.92 5.45 -8.46 2 5 0 70 265.338 4
Ref Reference (pH 7) 2.92 5.45 -9.77 2 5 0 70 265.338 4

Analogs

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Activity (Go SEA)

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) 1.65 3.61 -56.38 2 8 -1 132 354.389 6
Lo Low (pH 4.5-6) 1.65 1.63 -20.55 3 8 0 129 355.397 6

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = ibsdrugs
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 'ibsdrugs' 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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