ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35018243

Analogs

968376
3830821

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13R,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthre (8S,9S,10R,13R,14S)-10,13-dimeth…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.5	-11.96	0	2	0	34	296.41	0	↓ MOL2 SDF SMILES Flexibase

36107921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahyd [(8S,9R,10S,13R,14S,17R)-17-acet…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.34	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.34	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	12	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.34	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	0.34	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.34	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	0.34	Binding ≤ 10μM
ANDR_RAT	P15207	Androgen Receptor, Rat	12	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	11.63	-15.89	0	4	0	60	384.516	3	↓ MOL2 SDF SMILES Flexibase

36107922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-6-methylene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahyd [(8S,9R,10S,13R,14R,17R)-17-acet…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.34	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.34	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	12	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.34	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	0.34	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.34	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	0.34	Binding ≤ 10μM
ANDR_RAT	P15207	Androgen Receptor, Rat	12	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	11.4	-12.82	0	4	0	60	384.516	3	↓ MOL2 SDF SMILES Flexibase

36532634

Analogs

3830353
3830354
3830355
3830356
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.68	13.63	-2.2	1	1	0	20	384.648	6	↓ MOL2 SDF SMILES Flexibase

36532635

Analogs

3830353
3830354
3830355
3830356
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.68	13.57	-2.13	1	1	0	20	384.648	6	↓ MOL2 SDF SMILES Flexibase

36532636

Analogs

3830353
3830354
3830355
3830356
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.68	13.7	-2.33	1	1	0	20	384.648	6	↓ MOL2 SDF SMILES Flexibase

36532637

Analogs

3830353
3830354
3830355
3830356
3947571

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-1-[(1S)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.68	13.64	-2.31	1	1	0	20	384.648	6	↓ MOL2 SDF SMILES Flexibase

59211142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	13.51	-2.16	1	1	0	20	382.632	5	↓ MOL2 SDF SMILES Flexibase

59211144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1S,3aS,7aR)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	13.31	-2.41	1	1	0	20	382.632	5	↓ MOL2 SDF SMILES Flexibase

59211145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	13.67	-2.22	1	1	0	20	382.632	5	↓ MOL2 SDF SMILES Flexibase

59211147

Analogs

38791855
38791856

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3E)-3-[(2E)-2-[(1R,3aS,7aR)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	13.06	-2.18	1	1	0	20	382.632	5	↓ MOL2 SDF SMILES Flexibase

59211150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	14.59	-6.31	1	3	0	47	440.668	7	↓ MOL2 SDF SMILES Flexibase

59211151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1S,3aS,7…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	14.39	-6.73	1	3	0	47	440.668	7	↓ MOL2 SDF SMILES Flexibase

59211153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	14.75	-6.43	1	3	0	47	440.668	7	↓ MOL2 SDF SMILES Flexibase

59211154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1S)-1,5-dimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahyd [(1S,3E,5S)-3-[(2E)-2-[(1R,3aS,7…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	14.15	-6.36	1	3	0	47	440.668	7	↓ MOL2 SDF SMILES Flexibase

13682485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(6-hydroxy-6-methyl-heptyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.82	7.53	-5.73	3	3	0	61	416.646	7	↓ MOL2 SDF SMILES Flexibase

13682489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 20(17->12beta)-abeo-1alpha,25-dihydroxy-24-dihomo-21-norvitamin D3 20(17->12beta)-abeo-1alpha,25-di…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.33	8.34	-5.65	3	3	0	61	430.673	8	↓ MOL2 SDF SMILES Flexibase

13682492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(8-hydroxy-8-methyl-nonyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H- (1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.83	9.1	-5.71	3	3	0	61	444.7	9	↓ MOL2 SDF SMILES Flexibase

52509431

Analogs

33820648

Draw Identity 99% 90% 80% 70%

Popular Name: Hectorol Hectorol

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.51	10.78	-3.94	2	2	0	40	412.658	5	↓ MOL2 SDF SMILES Flexibase

65731406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(E,1S,4R)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-meth (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	7.49	-6.12	3	3	0	61	412.614	5	↓ MOL2 SDF SMILES Flexibase

65731407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(E,1S,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-meth (1S,3S,5E)-5-[(2E)-2-[(1R,3aR,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	7.97	-5.5	3	3	0	61	412.614	5	↓ MOL2 SDF SMILES Flexibase

65731624

Analogs

38791568

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z,7E,22E,24E)-24a,26a,27a-Trihomo-9,10-secocholesta-5,7,10(19),22,24-pentaene-1alpha,3beta,25-triol; 1(S),3(R)-dihydroxy-20(R)-(5'-ethyl-5'-hydroxyhepta-1'(E),3'(E)-dien-1'-yl)-9,10-secopregna-5(Z),7(E),10(19)-triene; 1,3-Cyclohexanediol, 5-((1-(6-ethyl (5Z,7E,22E,24E)-24a,26a,27a-Trih…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.07	9.4	-5.51	3	3	0	61	454.695	7	↓ MOL2 SDF SMILES Flexibase

65731626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,5S)-3-[(2E)-2-[(3aR,7aS)-1-[(E,1S)-5-ethyl-5-hydroxy-1-methyl-hept-3-enyl]-7a-methyl-3a,5,6,7 (1R,3Z,5S)-3-[(2E)-2-[(3aR,7aS)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.05	12.49	-5.08	2	2	0	40	442.659	7	↓ MOL2 SDF SMILES Flexibase

65731628

Analogs

38791653

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-[(2R)-2-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethy (3R,5S)-5-[(2R)-2-[(1S,3aS,4E,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	5.93	-10.35	3	5	0	87	444.612	4	↓ MOL2 SDF SMILES Flexibase

65731630

Analogs

38791653

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-[(2R)-2-[(1S,3aR,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethy (3R,5S)-5-[(2R)-2-[(1S,3aR,4E,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	6.13	-10.64	3	5	0	87	444.612	4	↓ MOL2 SDF SMILES Flexibase

65731633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethy (3R,5S)-5-[(2R)-2-[(1R,3aR,4E,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	6.09	-10.97	3	5	0	87	444.612	4	↓ MOL2 SDF SMILES Flexibase

65731636

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Draw Identity 99% 90% 80% 70%

Popular Name: ZK 159222 ZK 159222

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.47	10.28	-9.39	3	5	0	87	512.731	10	↓ MOL2 SDF SMILES Flexibase

38599402

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3921872

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Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(E,1R,4S)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-meth (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7a…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	7.75	-5.22	3	3	0	61	412.614	5	↓ MOL2 SDF SMILES Flexibase

38599424

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3830821

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Popular Name: 6-Methylene-androsta-1,4-diene-3,17-dione 6-Methylene-androsta-1,4-diene-3…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.43	-16.17	0	2	0	34	296.41	0	↓ MOL2 SDF SMILES Flexibase

38599426

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3830821

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Popular Name: (8R,9S,10R,13S,14R)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthre (8R,9S,10R,13S,14R)-10,13-dimeth…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.75	-11.92	0	2	0	34	296.41	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4461
filter.purchasability = annotated
page.format = targets
page.num = 1

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 INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 4461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4461&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "4461"        

    });
</script>

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