UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21791759
21791759
21791768
21791768
21791770
21791770
36984337
36984337
36984338
36984338

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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) 2.08 -0.45 -34.35 2 1 1 16 128.239 1

Analogs

21791759
21791759
21791768
21791768
21791770
21791770
36984337
36984337
36984338
36984338

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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) 2.08 -0.32 -33.57 2 1 1 16 128.239 1

Analogs

21791759
21791759
21791768
21791768
21791770
21791770
36984337
36984337
36984338
36984338

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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) 2.08 -0.32 -33.55 2 1 1 16 128.239 1

Analogs

21791759
21791759
21791768
21791768
21791770
21791770
36984337
36984337
36984338
36984338

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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) 2.08 -0.45 -34.35 2 1 1 16 128.239 1

Analogs

44511690
44511690
45663434
45663434

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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 -0.43 -34.42 2 2 1 24 242.342 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) 4.57 0.64 -47.76 0 5 -1 85 379.211 5

Analogs

34646592
34646592
34646593
34646593

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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) 0.79 3.47 -45.71 2 5 1 65 247.274 2

Analogs

34646592
34646592
34646593
34646593

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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) 0.79 3.41 -45.66 2 5 1 65 247.274 2

Analogs

19855127
19855127
19855129
19855129

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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 0.26 -40.47 1 2 1 14 226.727 3

Analogs

44250011
44250011

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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 -1.67 -45.9 3 1 1 27 156.636 1

Analogs

34599905
34599905
39386322
39386322

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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 0.82 -44.73 0 2 -1 40 169.587 1

Analogs

44225133
44225133

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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 1.27 -51.76 0 2 -1 40 149.169 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) 1.56 4.82 -41.09 0 5 -1 86 184.102 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) 3.71 1.5 -50.72 0 2 -1 40 177.223 4

Analogs

38416841
38416841

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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) 2.90 0.95 -47.91 0 2 -1 40 169.587 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) 3.01 1.6 -43.42 0 0 -1 0 177.17 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) 2.23 0.38 -50.58 2 4 -1 75 220.126 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) 3.87 0.24 -37.94 0 1 -1 9 272.065 2

Analogs

34334624
34334624

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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) 1.89 2.87 -49.85 2 3 -1 66 150.157 1

Analogs

38236316
38236316

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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) 2.85 2.78 -51.54 0 3 -1 49 205.111 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) 0.26 2.63 -41.28 2 2 1 29 123.179 2
Lo Low (pH 4.5-6) 0.26 2.91 -97.13 3 2 2 31 124.187 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) 2.94 -0.04 -35.8 0 0 -1 0 161.608 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) 2.78 -1.87 -43.87 3 1 1 27 191.081 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) 2.22 -0.61 -43.58 0 1 -1 9 139.199 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) 2.41 -2.09 -41.72 3 1 1 27 177.054 1

Analogs

37094172
37094172
37094217
37094217

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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) 1.16 1.2 -40.09 3 3 1 46 168.216 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) 1.89 3.09 -51.65 3 1 1 28 160.599 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) 2.41 -2.14 -48.65 3 1 1 27 177.054 1
Hi High (pH 8-9.5) 0.90 2.27 -102.81 7 10 1 161 500.58 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) 1.92 3.71 -42.99 3 1 1 28 136.218 1

Analogs

8030912
8030912
8374469
8374469
39280325
39280325

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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) 1.01 4.59 -36.42 3 3 1 34 192.286 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) 1.64 2.16 -39.86 3 1 1 28 193.089 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) 1.80 0.43 -41.3 3 4 1 56 263.361 5

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) 0.75 3.06 -30.71 4 2 1 52 135.19 1

Analogs

44239226
44239226

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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) 3.48 4.23 -51.73 1 5 -1 78 242.295 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.94 Binding ≤ 10μM
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 910 0.94 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.99 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 473 0.98 Binding ≤ 1μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 900 0.94 Binding ≤ 1μM
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 473 0.98 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 900 0.94 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 460 0.99 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) 0.35 1.16 -43.14 1 4 -1 69 125.107 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) 1.58 3.72 -40.57 0 3 -1 53 156.548 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) 0.81 6.08 -46.25 0 4 -1 66 239.272 5
Mid Mid (pH 6-8) 2.54 0.92 -8.15 1 4 0 63 240.28 5
Mid Mid (pH 6-8) 1.51 1.07 -12.64 0 4 0 60 240.28 6

Analogs

39134494
39134494

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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) -0.79 0.17 -30.14 4 3 1 65 142.207 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) 2.67 -2.71 -46.83 3 1 1 27 198.698 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) 0.56 2.43 -44.24 3 2 1 33 125.195 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) 2.85 -1.29 -49.12 0 4 -1 62 260.294 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) 0.37 1.38 -41.94 2 4 -1 79 137.118 1
Mid Mid (pH 6-8) 0.37 1.86 -45.91 3 4 0 80 138.126 1

Analogs

34525420
34525420

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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) 3.07 1.56 -35.8 1 3 1 24 281.379 4

Analogs

34566573
34566573
34566575
34566575

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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) -1.03 -1.11 -42.11 3 2 1 44 150.201 2

Analogs

34566573
34566573
34566575
34566575

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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) -1.03 -1.11 -41.64 3 2 1 44 150.201 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) 0.34 0.46 -48.07 0 4 -1 66 129.12 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) 1.40 4.01 -50.89 1 4 -1 73 188.162 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-2-E GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 60 1.44 Binding ≤ 10μM
GABR2-2-E GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 60 1.44 Binding ≤ 10μM
GBRA1-7-E GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 10000 1.00 Binding ≤ 10μM
GBRA2-8-E GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA3-8-E GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA4-7-E GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA5-8-E GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA6-7-E GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRB1-6-E GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRB2-5-E GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG1-6-E GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG2-6-E GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG3-7-E GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRT-5-E GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 1.03 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 1.06 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 1.06 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA5-4-E GABA Receptor Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRA6-4-E GABA Receptor Alpha-6 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1500 1.16 Functional ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRR1-4-E GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 800 1.22 Functional ≤ 10μM
GBRR2-2-E GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
GBRR3-1-E GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
S6A11-2-E GABA Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
S6A13-2-E GABA Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
Z104301-3-O GABA-A Receptor; Anion Channel (cluster #3 Of 8), Other Other 49 1.46 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 5), Other Other 8600 1.01 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 70 1.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 22 1.53 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 200 1.34 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 200 1.34 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 33 1.50 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 200 1.34 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 200 1.34 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 100 1.40 Binding ≤ 1μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 17 1.55 Binding ≤ 1μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 25 1.52 Binding ≤ 1μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 17 1.55 Binding ≤ 1μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 25 1.52 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 10000 1.00 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 22 1.53 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 200 1.34 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 200 1.34 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 33 1.50 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 200 1.34 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 200 1.34 Binding ≤ 10μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 5000 1.06 Binding ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 1620 1.16 Binding ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 5000 1.06 Binding ≤ 10μM
S6A11_HUMAN P48066 GABA Transporter 3, Human 7000 1.03 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 100 1.40 Binding ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 25 1.52 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 17 1.55 Binding ≤ 10μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 25 1.52 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 17 1.55 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 8600 1.01 Binding ≤ 10μM
S6A12_RAT P48056 Betaine Transporter, Rat 2000 1.14 Functional ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1500 1.16 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1500 1.16 Functional ≤ 10μM
GBRR1_HUMAN P24046 GABA Receptor Rho-1 Subunit, Human 1190 1.18 Functional ≤ 10μM
GBRR2_HUMAN P28476 GABA Receptor Rho-2 Subunit, Human 1700 1.15 Functional ≤ 10μM
GBRR3_HUMAN A8MPY1 GABA Receptor Rho-3 Subunit, Human 1700 1.15 Functional ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 2000 1.14 Functional ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 2000 1.14 Functional ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 2000 1.14 Functional ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 1700 1.15 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2000 1.14 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) -1.10 0.98 -62.79 3 3 0 68 103.121 3

Analogs

37005495
37005495

Draw Identity 99% 90% 80% 70%

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) 0.26 1.79 -52.2 4 4 1 66 209.269 5

Analogs

Draw Identity 99% 90% 80% 70%

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) 0.65 3.85 -45.53 0 3 -1 53 136.13 1
Lo Low (pH 4.5-6) 0.65 4.3 -45.37 1 3 0 54 137.138 1

Parameters Provided:

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