ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

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

58529172

Analogs

43322958
43322961

Draw Identity 99% 90% 80% 70%

Popular Name: (7E)-(1S,3R,6S)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3-diol (7E)-(1S,3R,6S)-6,19-epidioxy-9,…

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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)	5.91	8.25	-7.32	2	4	0	59	432.645	6	↓ MOL2 SDF SMILES Flexibase

58529312

Analogs

43322958
43322961

Draw Identity 99% 90% 80% 70%

Popular Name: (7E)-(1S,3R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3,25-triol (7E)-(1S,3R)-6,19-epidioxy-9,10-…

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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)	4.70	4.98	-9.41	3	5	0	79	448.644	6	↓ MOL2 SDF SMILES Flexibase

58538292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-4-hydroxy-1-methyl-butyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1 (1R,3R)-5-[(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)	4.24	5.06	-5.84	3	3	0	61	374.565	5	↓ MOL2 SDF SMILES Flexibase

58540894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-5-hydroxy-1-methyl-pentyl]-7a-methyl-2,3,3a,5,6,7 (1R,3R)-5-[(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)	5.49	6.66	-5.7	3	3	0	61	416.646	7	↓ MOL2 SDF SMILES Flexibase

58540940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5, (1R,3R)-5-[(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)	6.30	8.03	-5.01	3	3	0	61	444.7	7	↓ MOL2 SDF SMILES Flexibase

58541500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-(3-hydroxypropyl)-1-methyl-hexyl]-7a-methyl-2,3,3a,5,6, (1R,3R)-5-[(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)	6.56	8.21	-5.81	3	3	0	61	444.7	9	↓ MOL2 SDF SMILES Flexibase

58541548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-butyl-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5, (1R,3R)-5-[(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)	7.37	9.57	-5	3	3	0	61	472.754	9	↓ MOL2 SDF SMILES Flexibase

58554759

Analogs

3917141

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1-methyl-pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro- (1R,3R)-5-[(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)	4.75	5.84	-5.83	3	3	0	61	388.592	6	↓ MOL2 SDF SMILES Flexibase

58563680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-4-hydroxy-1-methyl-butyl]-7a-methyl-2,3,3a,5,6,7- (1R,3R)-5-[(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)	5.22	5.87	-5.61	3	3	0	61	402.619	6	↓ MOL2 SDF SMILES Flexibase

58563986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-4-hydroxy-1,4-dimethyl-pentyl]-7a-methyl-2,3,3a,5 (1R,3R)-5-[(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)	6.03	7.23	-4.82	3	3	0	61	430.673	6	↓ MOL2 SDF SMILES Flexibase

58568499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-(2-hydroxyethyl)-1-methyl-hexyl]-7a-methyl-2,3,3a,5,6,7 (1R,3R)-5-[(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)	6.29	7.43	-5.57	3	3	0	61	430.673	8	↓ 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

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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

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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

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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

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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

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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

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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

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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

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ZK 159222 ZK 159222

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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)	5.47	10.28	-9.39	3	5	0	87	512.731	10	↓ MOL2 SDF SMILES Flexibase

66156752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methyl-pe (1R,3R)-5-[(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)	7.01	7.95	-49.19	3	4	-1	84	593.669	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.01	7.44	-8.69	4	4	0	81	594.677	9	↓ MOL2 SDF SMILES Flexibase

66156873

Analogs

42966565
42966567
42966569
42966571
42988952

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methyl-pe (1R,3R)-5-[(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)	7.01	7.87	-44.6	3	4	-1	84	593.669	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.01	7.37	-8.85	4	4	0	81	594.677	9	↓ MOL2 SDF SMILES Flexibase

38590261

Analogs

32296497

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,3aR,4R,7aS)-4-hydroxy-3a-methyl-7-methylene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methyl-pr 1-[(1S,3aR,4R,7aS)-4-hydroxy-3a-…

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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)	2.70	5.44	-5.72	1	2	0	37	236.355	2	↓ MOL2 SDF SMILES Flexibase

38599402

Analogs

3921872

Draw Identity 99% 90% 80% 70%

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

Parameters Provided:

ring.id = 4458
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 = 4458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4458&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": "4458"        

    });
</script>

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