ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

31623040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 17alpha-Methylandrostan-17beta-ol-3-one 17alpha-Methylandrostan-17beta-o…

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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)	3.88	7.1	-6.7	1	2	0	37	304.474	0	↓ MOL2 SDF SMILES Flexibase

13406881

Analogs

16918573

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyc [(5S,8R,9S,10S,13S,14R,17R)-10,1…

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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)	3.85	10.21	-12.13	0	3	0	43	318.457	2	↓ MOL2 SDF SMILES Flexibase

13406889

Analogs

16918573

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyc [(5R,8R,9S,10S,13S,14R,17R)-10,1…

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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)	3.85	10.06	-11.4	0	3	0	43	318.457	2	↓ MOL2 SDF SMILES Flexibase

13407568

Analogs

36372050
39942696
39942697
39942698
39942699

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6R,8S,9R,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8, [(5R,6R,8S,9R,10R,13R,14S,17R)-1…

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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)	6.46	13.23	-9.12	1	4	0	64	460.699	7	↓ MOL2 SDF SMILES Flexibase

13407571

Analogs

36372050
39942696
39942697
39942698
39942699

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6R,8S,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8, [(5R,6R,8S,9S,10R,13R,14R,17R)-1…

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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)	6.46	12.85	-9.1	1	4	0	64	460.699	7	↓ MOL2 SDF SMILES Flexibase

13407575

Analogs

36372050
39942696
39942697
39942698
39942699

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8, [(5R,6R,8S,9S,10R,13R,14S,17R)-1…

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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)	6.46	12.96	-9.73	1	4	0	64	460.699	7	↓ MOL2 SDF SMILES Flexibase

13408589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H (5S,8S,9R,10S,13S,14S,17S)-17-hy…

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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)	3.88	7.41	-5.75	1	2	0	37	304.474	0	↓ MOL2 SDF SMILES Flexibase

13408923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10S,13S,14S,17S)-17-benzyloxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahy (5S,8R,9S,10S,13S,14S,17S)-17-be…

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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)	5.64	13.36	-6.31	0	2	0	26	380.572	3	↓ MOL2 SDF SMILES Flexibase

2090606

Analogs

4006964
4006965
4006966
4006967
4015086

Draw Identity 99% 90% 80% 70%

Popular Name: acetic-acid-[2-[(5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-3-keto-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,1 acetic-acid-[2-[(5S,8R,9R,10S,13…

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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)	3.42	1.47	-11.89	1	5	0	80	390.52	4	↓ MOL2 SDF SMILES Flexibase

2090607

Analogs

4006964
4006965
4006966
4006967
4015086

Draw Identity 99% 90% 80% 70%

Popular Name: acetic-acid-[2-[(5S,8R,9R,10S,13S,14R,17S)-17-hydroxy-3-keto-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,1 acetic-acid-[2-[(5S,8R,9R,10S,13…

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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)	3.42	1.61	-11.67	1	5	0	80	390.52	4	↓ MOL2 SDF SMILES Flexibase

2090609

Analogs

4006964
4006965
4006966
4006967
4015086

Draw Identity 99% 90% 80% 70%

Popular Name: acetic-acid-[2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-3-keto-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,1 acetic-acid-[2-[(5S,8R,9S,10S,13…

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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)	3.42	1.54	-13.01	1	5	0	80	390.52	4	↓ MOL2 SDF SMILES Flexibase

2090610

Analogs

4006964
4006965
4006966
4006967
4015086

Draw Identity 99% 90% 80% 70%

Popular Name: acetic-acid-[2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-3-keto-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,1 acetic-acid-[2-[(5S,8R,9S,10S,13…

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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)	3.42	1.52	-11.64	1	5	0	80	390.52	4	↓ MOL2 SDF SMILES Flexibase

14255329

Analogs

43422792

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-[(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcycloprop (5S,8R,9S,10S,12R,13S,14S,17S)-1…

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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)	5.28	9.39	-7.38	2	4	0	70	458.683	5	↓ MOL2 SDF SMILES Flexibase

3940881

Analogs

26161863
26161871
26161878
26161883
40440163

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phen 7-fluoro-17-hydroxy-10,13,17-tri…

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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)	3.89	0.67	-7.2	1	2	0	37	322.464	0	↓ MOL2 SDF SMILES Flexibase

65731383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CAMPESTEROL CAMPESTEROL

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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)	8.30	15.23	-3.7	0	1	0	17	400.691	5	↓ MOL2 SDF SMILES Flexibase

40440163

Analogs

3940881
26161863
26161871

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9R,10S,13S,14S,17S)-7-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-do (5R,7R,8S,9R,10S,13S,14S,17S)-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)	3.89	7.43	-7.1	1	2	0	37	322.464	0	↓ MOL2 SDF SMILES Flexibase

40440165

Analogs

3940881
26161863
26161871

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9R,10S,13S,14R,17S)-7-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-do (5R,7R,8S,9R,10S,13S,14R,17S)-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)	3.89	7.79	-7.48	1	2	0	37	322.464	0	↓ MOL2 SDF SMILES Flexibase

40440167

Analogs

3940881
26161863
26161871

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9R,10S,13R,14S,17S)-7-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-do (5R,7R,8S,9R,10S,13R,14S,17S)-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)	3.89	7.65	-7.28	1	2	0	37	322.464	0	↓ MOL2 SDF SMILES Flexibase

40440169

Analogs

3940881
26161863
26161871

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9R,10S,13R,14R,17S)-7-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-do (5R,7R,8S,9R,10S,13R,14R,17S)-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)	3.89	7.38	-6.88	1	2	0	37	322.464	0	↓ MOL2 SDF SMILES Flexibase

40440312

Analogs

26161090
26161098
26161105

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9S,10S,13S,14S,17S)-17-hydroxy-7-iodo-13,17-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tet (5R,7R,8S,9S,10S,13S,14S,17S)-17…

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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)	4.36	7.97	-7.16	1	2	0	37	416.343	0	↓ MOL2 SDF SMILES Flexibase

40440314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9S,10S,13S,14R,17S)-17-hydroxy-7-iodo-13,17-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tet (5R,7R,8S,9S,10S,13S,14R,17S)-17…

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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)	4.36	8.45	-7.61	1	2	0	37	416.343	0	↓ MOL2 SDF SMILES Flexibase

40440316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9S,10S,13R,14S,17S)-17-hydroxy-7-iodo-13,17-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tet (5R,7R,8S,9S,10S,13R,14S,17S)-17…

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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)	4.36	8.39	-7.16	1	2	0	37	416.343	0	↓ MOL2 SDF SMILES Flexibase

40440318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9S,10S,13R,14R,17S)-17-hydroxy-7-iodo-13,17-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tet (5R,7R,8S,9S,10S,13R,14R,17S)-17…

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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)	4.36	8	-6.67	1	2	0	37	416.343	0	↓ MOL2 SDF SMILES Flexibase

40440340

Analogs

3940881
26161863
26161871

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9R,10S,13R,14S,17S)-7-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-t (5R,7R,8S,9R,10S,13R,14S,17S)-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)	3.44	7.01	-7.67	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40440342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9R,10S,13S,14S,17S)-7-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-t (5R,7R,8S,9R,10S,13S,14S,17S)-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)	3.44	7.02	-7.2	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40440344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9S,10S,13R,14S,17S)-7-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-t (5R,7R,8S,9S,10S,13R,14S,17S)-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)	3.44	6.98	-7.71	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40440346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R,8S,9S,10S,13S,14S,17S)-7-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-t (5R,7R,8S,9S,10S,13S,14S,17S)-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)	3.44	7	-7.34	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40441804

Analogs

6499956
6499959

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14S,16R,17R)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17 (5S,8S,9R,10S,13S,14S,16R,17R)-1…

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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)	3.44	7.08	-6.74	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40441805

Analogs

6499956
6499959

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9S,10S,13S,14S,16R,17R)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17 (5S,8S,9S,10S,13S,14S,16R,17R)-1…

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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)	3.44	7.08	-6.61	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40441806

Analogs

6499956
6499959

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10S,13S,14S,16R,17R)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17 (5S,8R,9R,10S,13S,14S,16R,17R)-1…

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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)	3.44	7.14	-6.73	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40442192

Analogs

6499956
6499959

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14S,16S,17R)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17 (5S,8S,9R,10S,13S,14S,16S,17R)-1…

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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)	3.44	7.21	-7.07	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40442194

Analogs

6499956
6499959

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9S,10S,13S,14S,16S,17R)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17 (5S,8S,9S,10S,13S,14S,16S,17R)-1…

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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)	3.44	7.16	-7.31	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40442196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10S,13S,14S,16S,17R)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17 (5S,8R,9R,10S,13S,14S,16S,17R)-1…

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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)	3.44	7.24	-7.27	1	2	0	37	308.437	0	↓ MOL2 SDF SMILES Flexibase

40656024

Analogs

36370718
36370719
36370720
36370721

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13R,14R,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahy (5S,8S,9R,10S,13R,14R,17R)-17-ac…

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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)	3.04	8.78	-10.6	1	3	0	54	332.484	1	↓ MOL2 SDF SMILES Flexibase

40656026

Analogs

36370718
36370719
36370720
36370721

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13R,14R,17S)-17-acetyl-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahy (5S,8S,9R,10S,13R,14R,17S)-17-ac…

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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)	3.04	7.39	-8.64	1	3	0	54	332.484	1	↓ MOL2 SDF SMILES Flexibase

40656028

Analogs

36370718
36370719
36370720
36370721

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13R,14S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahy (5S,8S,9R,10S,13R,14S,17R)-17-ac…

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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)	3.04	6.9	-8.1	1	3	0	54	332.484	1	↓ MOL2 SDF SMILES Flexibase

40656030

Analogs

36370718
36370719
36370720
36370721

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13R,14S,17S)-17-acetyl-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahy (5S,8S,9R,10S,13R,14S,17S)-17-ac…

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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)	3.04	7.4	-10.26	1	3	0	54	332.484	1	↓ MOL2 SDF SMILES Flexibase

37245754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.37	9.42	-8.86	1	4	0	64	404.591	5	↓ MOL2 SDF SMILES Flexibase

37245757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.37	10.17	-7.92	1	4	0	64	404.591	5	↓ MOL2 SDF SMILES Flexibase

37246015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.86	14.62	-14.43	0	7	0	96	504.664	9	↓ MOL2 SDF SMILES Flexibase

37246016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.86	14.68	-15.84	0	7	0	96	504.664	9	↓ MOL2 SDF SMILES Flexibase

37246017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.86	14.72	-15.54	0	7	0	96	504.664	9	↓ MOL2 SDF SMILES Flexibase

37246018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.86	14.74	-14.59	0	7	0	96	504.664	9	↓ MOL2 SDF SMILES Flexibase

38599495

Analogs

3830734
3830735

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecah (2R,5S,8R,9S,10S,13S,14R,17S)-17…

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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)	4.35	8.1	-5.66	1	2	0	37	318.501	0	↓ MOL2 SDF SMILES Flexibase

38599499

Analogs

3830734
3830735

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecah (2S,5S,8R,9S,10S,13S,14R,17S)-17…

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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)	4.35	8.07	-5.73	1	2	0	37	318.501	0	↓ MOL2 SDF SMILES Flexibase

38599502

Analogs

3830734
3830735

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8R,9S,10S,13S,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecah (2R,5R,8R,9S,10S,13S,14R,17S)-17…

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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)	4.35	7.94	-5.71	1	2	0	37	318.501	0	↓ MOL2 SDF SMILES Flexibase

38599507

Analogs

3830734
3830735

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R,8R,9S,10S,13S,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecah (2S,5R,8R,9S,10S,13S,14R,17S)-17…

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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)	4.35	7.98	-5.52	1	2	0	37	318.501	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12039
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 = 12039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12039&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": "12039"        

    });
</script>

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