ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36756044

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-isopropyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-isopropyl-3a,4,4…

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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)	2.88	6.09	-8.49	0	4	0	41	236.315	1	↓ MOL2 SDF SMILES Flexibase

36756045

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-isopropyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-isopropyl-3a,4,4…

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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)	2.88	5.89	-7.74	0	4	0	41	236.315	1	↓ MOL2 SDF SMILES Flexibase

36756046

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-isopropyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-isopropyl-3a,4,4…

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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)	2.88	5.64	-8.33	0	4	0	41	236.315	1	↓ MOL2 SDF SMILES Flexibase

36756047

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-isopropyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-isopropyl-3a,4,4…

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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)	2.88	5.75	-7.56	0	4	0	41	236.315	1	↓ MOL2 SDF SMILES Flexibase

36756048

Analogs

40380311
40380312
40764330
4980657
15709335

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(3-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(3-chlorophenyl)…

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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)	4.56	8.51	-9.38	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(3-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(3-chlorophenyl)…

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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)	4.56	8.31	-8.35	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(3-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(3-chlorophenyl)…

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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)	4.56	8.07	-9.11	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756051

Analogs

40380311
40380312
40764330
4980657
15709335

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(3-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(3-chlorophenyl)…

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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)	4.56	8.17	-8.07	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756052

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-ethyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-ethyl-3a,4,4a,5,…

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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)	2.58	5.61	-8.92	0	4	0	41	222.288	1	↓ MOL2 SDF SMILES Flexibase

36756053

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-ethyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-ethyl-3a,4,4a,5,…

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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)	2.58	5.42	-8.13	0	4	0	41	222.288	1	↓ MOL2 SDF SMILES Flexibase

36756054

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-ethyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-ethyl-3a,4,4a,5,…

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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)	2.58	5.17	-8.73	0	4	0	41	222.288	1	↓ MOL2 SDF SMILES Flexibase

36756055

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-ethyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-ethyl-3a,4,4a,5,…

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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)	2.58	5.29	-7.94	0	4	0	41	222.288	1	↓ MOL2 SDF SMILES Flexibase

36756056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(m-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(m-tolyl)-3a,4,4…

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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)	4.33	8.66	-10.53	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756057

Analogs

29127070

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(m-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(m-tolyl)-3a,4,4…

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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)	4.33	8.47	-9.47	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756058

Analogs

29127070

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(m-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(m-tolyl)-3a,4,4…

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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)	4.33	8.22	-10.28	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(m-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(m-tolyl)-3a,4,4…

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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)	4.33	8.33	-9.32	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756060

Analogs

1351259
36726646
36726645

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(2-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(2-chlorophenyl)…

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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)	4.54	8.93	-13.39	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756061

Analogs

1351259
36726646
36726645

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(2-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(2-chlorophenyl)…

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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)	4.54	8.74	-12.04	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756062

Analogs

1351259
36726646
36726645

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(2-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(2-chlorophenyl)…

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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)	4.54	8.49	-13.12	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756063

Analogs

1351259
36726646
36726645

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(2-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(2-chlorophenyl)…

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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)	4.54	8.62	-11.6	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-propyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-propyl-3a,4,4a,5…

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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)	3.09	6.36	-8.76	0	4	0	41	236.315	2	↓ MOL2 SDF SMILES Flexibase

36756065

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-propyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-propyl-3a,4,4a,5…

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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)	3.09	6.18	-7.95	0	4	0	41	236.315	2	↓ MOL2 SDF SMILES Flexibase

36756066

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-propyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-propyl-3a,4,4a,5…

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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)	3.09	5.92	-8.52	0	4	0	41	236.315	2	↓ MOL2 SDF SMILES Flexibase

36756067

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-propyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-propyl-3a,4,4a,5…

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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)	3.09	6.05	-7.74	0	4	0	41	236.315	2	↓ MOL2 SDF SMILES Flexibase

36756068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(p-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(p-tolyl)-3a,4,4…

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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)	4.35	8.67	-10.34	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(p-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(p-tolyl)-3a,4,4…

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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)	4.35	8.48	-9.27	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756070

Analogs

14967147
34799894

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(p-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(p-tolyl)-3a,4,4…

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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)	4.35	8.23	-10.05	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756071

Analogs

14967147
34799894

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(p-tolyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(p-tolyl)-3a,4,4…

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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)	4.35	8.34	-9	0	4	0	41	284.359	1	↓ MOL2 SDF SMILES Flexibase

36756072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-butyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-butyl-3a,4,4a,5,…

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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)	3.65	7.14	-8.66	0	4	0	41	250.342	3	↓ MOL2 SDF SMILES Flexibase

36756073

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-butyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-butyl-3a,4,4a,5,…

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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)	3.65	6.96	-7.89	0	4	0	41	250.342	3	↓ MOL2 SDF SMILES Flexibase

36756074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-butyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-butyl-3a,4,4a,5,…

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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)	3.65	6.71	-8.43	0	4	0	41	250.342	3	↓ MOL2 SDF SMILES Flexibase

36756076

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-butyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-butyl-3a,4,4a,5,…

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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)	3.65	6.83	-7.65	0	4	0	41	250.342	3	↓ MOL2 SDF SMILES Flexibase

36756078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(2-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(2-fluorophenyl)…

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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)	4.02	8.26	-14.99	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756079

Analogs

12113461
3841226

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(2-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(2-fluorophenyl)…

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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)	4.02	8.05	-13.48	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(2-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(2-fluorophenyl)…

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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)	4.02	7.8	-14.58	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756081

Analogs

12113461
3841226

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(2-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(2-fluorophenyl)…

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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)	4.02	7.94	-12.99	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756082

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(4-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(4-fluorophenyl)…

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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)	4.07	8.07	-8.76	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756083

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(4-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(4-fluorophenyl)…

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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)	4.07	7.87	-7.66	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756084

Analogs

32628133
32628136

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(4-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(4-fluorophenyl)…

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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)	4.07	7.63	-8.46	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(4-fluorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(4-fluorophenyl)…

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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)	4.07	7.73	-7.5	0	4	0	41	288.322	1	↓ MOL2 SDF SMILES Flexibase

36756086

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-cyclohexyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-cyclohexyl-3a,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)	4.11	7.97	-8.4	0	4	0	41	276.38	1	↓ MOL2 SDF SMILES Flexibase

36756087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-cyclohexyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-cyclohexyl-3a,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)	4.11	7.77	-7.66	0	4	0	41	276.38	1	↓ MOL2 SDF SMILES Flexibase

36756088

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-cyclohexyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-cyclohexyl-3a,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)	4.11	7.52	-8.23	0	4	0	41	276.38	1	↓ MOL2 SDF SMILES Flexibase

36756089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-cyclohexyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-cyclohexyl-3a,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)	4.11	7.63	-7.4	0	4	0	41	276.38	1	↓ MOL2 SDF SMILES Flexibase

36756090

Analogs

40764330
3840342
1351288

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-(4-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-(4-chlorophenyl)…

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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)	4.58	8.52	-8.56	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-(4-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-(4-chlorophenyl)…

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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)	4.58	8.32	-7.43	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756092

Analogs

40764330
3840342
1351288

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,8aS)-2-(4-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aR,8aS)-2-(4-chlorophenyl)…

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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)	4.58	8.08	-8.31	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756093

Analogs

40764330
3840342
1351288

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aR,8aS)-2-(4-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aR,8aS)-2-(4-chlorophenyl)…

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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)	4.58	8.18	-7.32	0	4	0	41	304.777	1	↓ MOL2 SDF SMILES Flexibase

36756094

Analogs

36719430
36719429
29464883

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aS,8aS)-2-tert-butyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aS,4aS,8aS)-2-tert-butyl-3a,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)	3.39	6.67	-8.09	0	4	0	41	250.342	1	↓ MOL2 SDF SMILES Flexibase

36756095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4aS,8aS)-2-tert-butyl-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (3aR,4aS,8aS)-2-tert-butyl-3a,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)	3.39	6.47	-7.28	0	4	0	41	250.342	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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