ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36533105

Analogs

4284653
4289109

Draw Identity 99% 90% 80% 70%

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

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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)	4.06	7.23	-47.23	2	4	-1	81	389.556	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	5.26	-8.12	3	4	0	78	390.564	4	↓ MOL2 SDF SMILES Flexibase

36533107

Analogs

4284653
4289109

Draw Identity 99% 90% 80% 70%

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

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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)	4.06	7.28	-48.1	2	4	-1	81	389.556	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	5.3	-10.15	3	4	0	78	390.564	4	↓ MOL2 SDF SMILES Flexibase

36533109

Analogs

4284653
4289109

Draw Identity 99% 90% 80% 70%

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

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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)	4.06	7.41	-50.78	2	4	-1	81	389.556	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	5.43	-8.28	3	4	0	78	390.564	4	↓ MOL2 SDF SMILES Flexibase

36533111

Analogs

4284653
4289109

Draw Identity 99% 90% 80% 70%

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

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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)	4.06	7.43	-48.57	2	4	-1	81	389.556	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	5.46	-8.69	3	4	0	78	390.564	4	↓ MOL2 SDF SMILES Flexibase

13423764

Analogs

4104667
4104668
4104669

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,8R,9R,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[ (3S,6R,8R,9R,10R,13S,14S,17S)-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)	2.96	2	-5.9	3	3	0	61	320.473	0	↓ MOL2 SDF SMILES Flexibase

13423765

Analogs

4104667
4104668
4104669

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,8S,9R,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[ (3S,6R,8S,9R,10R,13S,14S,17S)-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)	2.96	1.74	-5.74	3	3	0	61	320.473	0	↓ MOL2 SDF SMILES Flexibase

13423779

Analogs

34445873
34445875
36371572
36371573
36371574

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8S,9R,10R,13R,14R,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8S,9R,10R,13R,14R,17R)-6…

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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)	8.11	17.57	-10.2	0	4	0	53	486.737	9	↓ MOL2 SDF SMILES Flexibase

13423780

Analogs

34445873
34445875
36371572
36371573
36371574

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8S,9R,10R,13R,14S,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8S,9R,10R,13R,14S,17R)-6…

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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)	8.11	17.98	-10.33	0	4	0	53	486.737	9	↓ MOL2 SDF SMILES Flexibase

13423781

Analogs

36371572
36371573
36371574
36371575
8382309

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8R,9R,10R,13R,14R,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8R,9R,10R,13R,14R,17R)-6…

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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)	8.11	17.89	-10.38	0	4	0	53	486.737	9	↓ MOL2 SDF SMILES Flexibase

13423782

Analogs

36371572
36371573
36371574
36371575
8382309

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8R,9R,10R,13R,14S,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8R,9R,10R,13R,14S,17R)-6…

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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)	8.11	17.79	-10.09	0	4	0	53	486.737	9	↓ MOL2 SDF SMILES Flexibase

56897526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 466-06-8; C12816; Proscillaridin 466-06-8; C12816; Proscillaridin

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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)	2.72	4.93	-17.77	4	8	0	130	530.658	3	↓ MOL2 SDF SMILES Flexibase

60118004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13R,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11S,13R,14S,17R)-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)	7.15	12.62	-5.85	1	3	0	42	457.658	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.15	13.08	-37.11	2	3	1	44	458.666	4	↓ MOL2 SDF SMILES Flexibase

60118006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13S,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11S,13S,14S,17R)-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)	7.15	12.56	-5.84	1	3	0	42	457.658	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.15	13.02	-35.31	2	3	1	44	458.666	4	↓ MOL2 SDF SMILES Flexibase

60118009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13R,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11R,13R,14S,17R)-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)	7.15	12.11	-6.59	1	3	0	42	457.658	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.15	12.57	-35.89	2	3	1	44	458.666	4	↓ MOL2 SDF SMILES Flexibase

60118012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13S,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11R,13S,14S,17R)-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)	7.15	12.45	-6.54	1	3	0	42	457.658	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.15	12.91	-34.17	2	3	1	44	458.666	4	↓ MOL2 SDF SMILES Flexibase

60118121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14S,17S)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14S,17S)-3-(4-…

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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)	7.04	13.71	-5.42	1	2	0	23	417.637	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	14.5	-18.43	2	2	0	25	418.645	2	↓ MOL2 SDF SMILES Flexibase

60118126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14S,17R)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14S,17R)-3-(4-…

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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)	7.04	13.56	-5.31	1	2	0	23	417.637	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	14.36	-18.46	2	2	0	25	418.645	2	↓ MOL2 SDF SMILES Flexibase

60118128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14R,17S)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14R,17S)-3-(4-…

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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)	7.04	13.4	-5.01	1	2	0	23	417.637	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	14.18	-18.35	2	2	0	25	418.645	2	↓ MOL2 SDF SMILES Flexibase

60118132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14R,17R)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14R,17R)-3-(4-…

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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)	7.04	14.2	-4.83	1	2	0	23	417.637	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	14.99	-18.43	2	2	0	25	418.645	2	↓ MOL2 SDF SMILES Flexibase

60118135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11S,13R,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11S,13R,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)	6.62	13.38	-9.84	1	3	0	57	452.642	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.62	13.84	-41.64	2	3	1	58	453.65	3	↓ MOL2 SDF SMILES Flexibase

60118136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11S,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)	6.62	13.37	-9.89	1	3	0	57	452.642	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.62	13.83	-39.65	2	3	1	58	453.65	3	↓ MOL2 SDF SMILES Flexibase

60118138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11R,13R,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11R,13R,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)	6.62	12.88	-11.34	1	3	0	57	452.642	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.62	13.34	-41.06	2	3	1	58	453.65	3	↓ MOL2 SDF SMILES Flexibase

60118142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11R,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)	6.62	13.3	-10.93	1	3	0	57	452.642	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.62	13.76	-37.79	2	3	1	58	453.65	3	↓ MOL2 SDF SMILES Flexibase

60118146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13R,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11S,13R,14S,17S)-17-a…

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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)	8.08	14.28	-5.17	1	2	0	33	453.67	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.08	14.74	-36.04	2	2	1	34	454.678	4	↓ MOL2 SDF SMILES Flexibase

60118149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13S,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11S,13S,14S,17S)-17-a…

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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)	8.08	14.27	-5.25	1	2	0	33	453.67	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.08	14.73	-34.32	2	2	1	34	454.678	4	↓ MOL2 SDF SMILES Flexibase

60118152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13R,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11R,13R,14S,17S)-17-a…

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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)	8.08	13.77	-5.88	1	2	0	33	453.67	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.08	14.23	-34.64	2	2	1	34	454.678	4	↓ MOL2 SDF SMILES Flexibase

60118154

Analogs

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Popular Name: (8S,9R,10S,11R,13S,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11R,13S,14S,17S)-17-a…

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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)	8.08	14.2	-5.76	1	2	0	33	453.67	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.08	14.66	-33.47	2	2	1	34	454.678	4	↓ MOL2 SDF SMILES Flexibase

61389327

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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)	1.48	2.45	-20.93	5	9	0	150	532.63	3	↓ MOL2 SDF SMILES Flexibase

61389333

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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)	1.48	2.55	-20.29	5	9	0	150	532.63	3	↓ MOL2 SDF SMILES Flexibase

61389337

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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)	1.48	1.93	-20.25	5	9	0	150	532.63	3	↓ MOL2 SDF SMILES Flexibase

61389338

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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)	1.48	2.82	-20.65	5	9	0	150	532.63	3	↓ MOL2 SDF SMILES Flexibase

61389402

Analogs

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Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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)	4.85	13.56	-14.74	0	4	0	53	384.516	4	↓ MOL2 SDF SMILES Flexibase

61389404

Analogs

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Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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)	4.85	13.63	-12.67	0	4	0	53	384.516	4	↓ MOL2 SDF SMILES Flexibase

61389407

Analogs

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Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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)	4.85	14.03	-12.82	0	4	0	53	384.516	4	↓ MOL2 SDF SMILES Flexibase

61389409

Analogs

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Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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)	4.85	13.86	-12.01	0	4	0	53	384.516	4	↓ MOL2 SDF SMILES Flexibase

40447663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8S,9S,10R,13R,14S,17S)-10,13…

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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)	7.37	11.32	-1.6	1	1	0	20	344.583	4	↓ MOL2 SDF SMILES Flexibase

40447664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8R,9S,10R,13R,14S,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8R,9S,10R,13R,14S,17S)-10,13…

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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)	7.37	11.84	-1.41	1	1	0	20	344.583	4	↓ MOL2 SDF SMILES Flexibase

40447665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8S,9S,10R,13R,14R,17S)-10,13…

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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)	7.37	11.05	-1.49	1	1	0	20	344.583	4	↓ MOL2 SDF SMILES Flexibase

40447666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8R,9S,10R,13R,14R,17S)-10,13…

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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)	7.37	11.29	-1.61	1	1	0	20	344.583	4	↓ MOL2 SDF SMILES Flexibase

40449275

Analogs

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Popular Name: [(3R,8S,9R,10S,13R,14S,17R)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14S,17R)-17-a…

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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)	3.52	9.16	-9.02	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

40449277

Analogs

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Popular Name: [(3R,8S,9R,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14S,17S)-17-a…

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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)	3.52	9.97	-13.07	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

40449279

Analogs

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Popular Name: [(3R,8S,9R,10S,13R,14R,17R)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14R,17R)-17-a…

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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)	3.52	8.89	-8.59	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

40449281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10S,13R,14R,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14R,17S)-17-a…

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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)	3.52	9.8	-12.83	1	4	0	64	374.521	4	↓ MOL2 SDF SMILES Flexibase

37229248

Analogs

12478103
12478117

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Popular Name: (3R,8S,9R,10R,13S,14R,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15, (3R,8S,9R,10R,13S,14R,17R)-3,14-…

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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)	1.29	3.48	-13.3	3	6	0	99	401.503	2	↓ MOL2 SDF SMILES Flexibase

37229252

Analogs

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Popular Name: (3R,8S,9S,10R,13S,14R,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15, (3R,8S,9S,10R,13S,14R,17R)-3,14-…

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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)	1.29	2.91	-13.13	3	6	0	99	401.503	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94497
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 = 94497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94497&filter.purchasability=annotated

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<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": "94497"        

    });
</script>

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