ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

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

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

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

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

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

Parameters Provided:

ring.id = 111520
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 = 111520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111520&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": "111520"        

    });
</script>

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