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ZINC Item

Suppliers, Protomers, & Similar Substances

71541806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (isopropylidene-trimethyl-oxo-BLAHyl) (isopropylidene-trimethyl-oxo-BL…

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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)	4.55	10.71	-11.03	0	4	0	56	360.494	2	↓ MOL2 SDF SMILES Flexibase

53298239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aS,5aR,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aS,5aR,9aS,9bS)-3a-m…

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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)	2.93	8.89	-12.17	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53298242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aS,5aR,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aS,5aR,9aS,9bR)-3a-m…

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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)	2.93	8.59	-12.49	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53298244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-m…

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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)	2.93	8.73	-12.36	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53298247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-m…

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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)	2.93	8.75	-12.27	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

11535752

Analogs

11536318

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.45	-43.81	4	-1	66	225.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	1.6	-15.18	4	0	60	226.272	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.9	-45.21	4	-1	66	225.264	4	↓ MOL2 SDF SMILES Flexibase

11536318

Analogs

11535752

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	1.88	6.93	-36.73	0	4	-1	66	225.264	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.97	-4.79	1	4	0	64	226.272	4	↓ MOL2 SDF SMILES Flexibase

53314467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-m…

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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)	2.93	8.99	-14.5	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53314469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-m…

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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)	2.93	9.04	-13.79	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53314471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aR,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aR,5aS,9aS,9bS)-3a-m…

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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)	2.93	9.36	-15.02	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53314473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aR,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aR,5aS,9aS,9bR)-3a-m…

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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)	2.93	9.24	-15.2	0	3	0	51	300.398	2	↓ MOL2 SDF SMILES Flexibase

53314476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bS)-3a-m…

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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)	2.35	9.89	-52.57	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.83	-11.78	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.85	-15.62	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aS,9bR)-3a-m…

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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)	2.35	9.93	-51.74	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.91	-11.29	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aR,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aR,9bS)-3a-m…

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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)	2.35	9.82	-52.8	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.77	-11.44	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-4-[(3aS,5aS,9aR,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4E)-4-[(3aS,5aS,9aR,9bR)-3a-m…

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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)	2.35	9.46	-58.69	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.57	-12.66	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aS,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aS,9aS,9bS)-3a-m…

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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)	2.35	10.05	-61.75	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.01	-17.13	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aS,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aS,9aS,9bR)-3a-m…

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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)	2.35	9.99	-60.78	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.97	-16.46	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bS)-3a-m…

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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)	2.35	9.39	-69.08	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.58	-16.14	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

53314496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-methyl-2,7-dioxo-4,5,5a,6,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphtha (E,4Z)-4-[(3aR,5aR,9aS,9bR)-3a-m…

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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)	2.35	9.65	-60.3	0	4	-1	74	315.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.6	-16.01	1	4	0	71	316.397	2	↓ MOL2 SDF SMILES Flexibase

11990671

Analogs

12492456
6007793

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8R,9S,10S,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3R,8R,9S,10S,13S,14R,16E)-16-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)	5.26	1.15	-6.62	1	2	0	37	376.54	1	↓ MOL2 SDF SMILES Flexibase

11990672

Analogs

12492456
6007793

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8R,9S,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3R,8R,9S,10R,13S,14R,16E)-16-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)	5.26	0.34	-6.89	1	2	0	37	376.54	1	↓ MOL2 SDF SMILES Flexibase

11990673

Analogs

12492456
6007793

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10S,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3S,8R,9S,10S,13S,14R,16E)-16-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)	5.26	0.23	-7.62	1	2	0	37	376.54	1	↓ MOL2 SDF SMILES Flexibase

11990674

Analogs

25544822
33730156
33730157
33775087
36370898

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10R,13R,14R,16E)-16-[(4-methoxyphenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1 (5S,8R,9R,10R,13R,14R,16E)-16-[(…

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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)	6.89	2.85	-6.62	0	2	0	26	392.583	2	↓ MOL2 SDF SMILES Flexibase

11990675

Analogs

33730156
33730157
33775087
36370898
36370899

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10R,13R,14S,16E)-16-[(4-methoxyphenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1 (5S,8R,9R,10R,13R,14S,16E)-16-[(…

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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)	6.89	2.9	-7.51	0	2	0	26	392.583	2	↓ MOL2 SDF SMILES Flexibase

11990676

Analogs

33730156
33730157
33775087
36370902
36370903

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10R,13R,14R,16E)-16-[(4-methoxyphenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1 (5S,8S,9R,10R,13R,14R,16E)-16-[(…

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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)	6.89	2.84	-6.89	0	2	0	26	392.583	2	↓ MOL2 SDF SMILES Flexibase

11990677

Analogs

33730156
33730157
33775087
36370902
36370903

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10R,13R,14S,16E)-16-[(4-methoxyphenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1 (5S,8S,9R,10R,13R,14S,16E)-16-[(…

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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)	6.89	2.89	-6.4	0	2	0	26	392.583	2	↓ MOL2 SDF SMILES Flexibase

11990682

Analogs

59456367
4653277
4653279

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10R,13S,14R,16E)-10,13-dimethyl-16-(1H-pyrrol-2-ylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-d (5R,8R,9S,10R,13S,14R,16E)-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)	5.81	2.18	-6.58	1	2	0	33	351.534	1	↓ MOL2 SDF SMILES Flexibase

11990686

Analogs

11990688
11990689
31830552
36094437
36371729

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10R,13R,14R,16Z)-10,13-dimethyl-16-[(5-methyl-2-furyl)methylene]-2,3,4,5,6,7,8,9,11,12,14, (5S,8R,9R,10R,13R,14R,16Z)-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)	6.13	3.91	-8.44	0	2	0	30	366.545	1	↓ MOL2 SDF SMILES Flexibase

11990688

Analogs

11990689
31830552
36094437
36371614
36371615

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10R,13R,14R,16Z)-10,13-dimethyl-16-[(5-methyl-2-furyl)methylene]-2,3,4,5,6,7,8,9,11,12,14, (5S,8S,9R,10R,13R,14R,16Z)-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)	6.13	3.9	-8.51	0	2	0	30	366.545	1	↓ MOL2 SDF SMILES Flexibase

11990689

Analogs

31830552
36094437
36371614
36371615
36371616

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10R,13R,14S,16Z)-10,13-dimethyl-16-[(5-methyl-2-furyl)methylene]-2,3,4,5,6,7,8,9,11,12,14, (5S,8S,9R,10R,13R,14S,16Z)-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)	6.13	3.95	-7.85	0	2	0	30	366.545	1	↓ MOL2 SDF SMILES Flexibase

11990713

Analogs

11990714
11990715
12719698
17118344
17118347

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10R,13S,14R,16E)-16-[(2-chlorophenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15 (5R,8R,9S,10R,13S,14R,16E)-16-[(…

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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)	7.28	2.73	-6.6	0	1	0	17	397.002	1	↓ MOL2 SDF SMILES Flexibase

11990714

Analogs

11990715
12719698
17118344
17118347
17118349

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10R,13S,14R,16E)-16-[(2-chlorophenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15 (5S,8R,9S,10R,13S,14R,16E)-16-[(…

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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)	7.28	2.69	-6.8	0	1	0	17	397.002	1	↓ MOL2 SDF SMILES Flexibase

11990715

Analogs

12719698
17118344
17118347
17118349
11990713

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15 (5S,8R,9S,10S,13S,14R,16E)-16-[(…

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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)	7.28	2.75	-6.77	0	1	0	17	397.002	1	↓ MOL2 SDF SMILES Flexibase

36542294

Analogs

36542295
36542296
36542297
4029929
4029930

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10S,13S,14R,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8R,9R,10S,13S,14R,16E)-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)	7.28	14.61	-6.22	0	1	0	17	376.584	1	↓ MOL2 SDF SMILES Flexibase

36542295

Analogs

4029929
4029930
4029931

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10S,13S,14S,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8R,9R,10S,13S,14S,16E)-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)	7.28	14.46	-5.95	0	1	0	17	376.584	1	↓ MOL2 SDF SMILES Flexibase

36542296

Analogs

4029929
4029930
4029931

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14R,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8S,9R,10S,13S,14R,16E)-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)	7.28	14.76	-6.4	0	1	0	17	376.584	1	↓ MOL2 SDF SMILES Flexibase

36542297

Analogs

4029929
4029930
4029931

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14S,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8S,9R,10S,13S,14S,16E)-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)	7.28	14.67	-5.77	0	1	0	17	376.584	1	↓ MOL2 SDF SMILES Flexibase

12402449

Analogs

34362968
38206911

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A87202308-001-01-2 BRD-A87202308-001-01-2

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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	9.1	-8.59	0	2	0	26	270.372	2	↓ MOL2 SDF SMILES Flexibase

12403030

Analogs

1711955

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-methoxyphenyl)methylene]cyclopentan-1-one (2Z)-2-[(4-methoxyphenyl)methyle…

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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)	2.74	1.58	-7.46	0	2	0	26	202.253	2	↓ MOL2 SDF SMILES Flexibase

12403045

Analogs

1722658

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-methyl-1H-indol-3-yl)methylene]cyclopentan-1-one (2Z)-2-[(2-methyl-1H-indol-3-yl)…

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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)	2.87	0.67	-10.15	1	2	0	33	225.291	1	↓ MOL2 SDF SMILES Flexibase

13282636

Analogs

16920656

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E,4S)-3-(hydroxymethylene)-1,7,7-trimethyl-norbornan-2-one (1R,3E,4S)-3-(hydroxymethylene)-…

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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)	1.37	4.92	-51.06	0	2	-1	40	179.239	0	↓ MOL2 SDF SMILES Flexibase

13403889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[(hydroxy-phenyl-amino)methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[(hydroxy-phenyl-am…

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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	9.61	-10.41	1	3	0	41	271.36	2	↓ MOL2 SDF SMILES Flexibase

13403902

Analogs

25758553
25758557

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-(anilinomethylene)-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-(anilinomethylene)-…

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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)	3.49	9.07	-7.14	1	2	0	29	255.361	2	↓ MOL2 SDF SMILES Flexibase

13403907

Analogs

25758553
25758557

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-(anilinomethylene)-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-(anilinomethylene)-…

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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)	3.49	9.07	-7.17	1	2	0	29	255.361	2	↓ MOL2 SDF SMILES Flexibase

13403912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-[[(4-chlorophenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-[[(4-chlorophenyl)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)	4.17	9.59	-6.8	1	2	0	29	289.806	2	↓ MOL2 SDF SMILES Flexibase

13403917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[[(4-chlorophenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[[(4-chlorophenyl)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)	4.17	9.59	-6.81	1	2	0	29	289.806	2	↓ MOL2 SDF SMILES Flexibase

13403922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [phenyl-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]amino] [phenyl-[(Z)-[(1R,4S)-4,7,7-trim…

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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)	5.46	16.32	-11.38	0	7	0	92	420.465	6	↓ MOL2 SDF SMILES Flexibase

13403927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[(chloro-phenyl-amino)methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[(chloro-phenyl-ami…

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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)	4.31	10.52	-9.87	0	2	0	20	289.806	2	↓ MOL2 SDF SMILES Flexibase

13403932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-[[(4-hydroxyphenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-[[(4-hydroxyphenyl)…

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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)	3.01	6.21	-8.56	2	3	0	49	271.36	2	↓ MOL2 SDF SMILES Flexibase

13403939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[[(4-hydroxyphenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[[(4-hydroxyphenyl)…

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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)	3.01	6.21	-8.53	2	3	0	49	271.36	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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