ZINC 12

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ZINC Item

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39265842

Analogs

4984937
4984964

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-pyrrol-1-ylethyl) 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	0.75	7.65	-17.43	1	7	0	75	366.421	5	↓ MOL2 SDF SMILES Flexibase

39265843

Analogs

4984826
4984828

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,1-dimethyl-2-phen 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.75	9.59	-21.95	1	6	0	70	405.498	5	↓ MOL2 SDF SMILES Flexibase

39265844

Analogs

12146317
20763475

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(2H-indol-3-yl)et 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.09	8.72	-26.32	2	7	0	86	416.481	5	↓ MOL2 SDF SMILES Flexibase

39265845

Analogs

4984813
4984811

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-indan-5-yl-acetamide 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.12	9.56	-14.58	1	6	0	70	389.455	3	↓ MOL2 SDF SMILES Flexibase

39265846

Analogs

12146207
12146250
12146249

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,3-benzodioxol-5-y 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.43	6.43	-16.06	1	8	0	88	407.426	4	↓ MOL2 SDF SMILES Flexibase

39265847

Analogs

4984830
12146208

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-phenylpropyl)acet 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.46	9.44	-22.16	1	6	0	70	391.471	6	↓ MOL2 SDF SMILES Flexibase

39265848

Analogs

4984944
12146262

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-ethoxyphenyl)acet 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.13	8	-23.03	1	7	0	79	393.443	5	↓ MOL2 SDF SMILES Flexibase

39265849

Analogs

12146272
4984875

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-isopropylphenyl)a 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.69	9.91	-22.24	1	6	0	70	391.471	4	↓ MOL2 SDF SMILES Flexibase

39265850

Analogs

4984840
4984834

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-(2-indolin-1-yl-2-oxo-ethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (6aS)-5-(2-indolin-1-yl-2-oxo-et…

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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)	1.57	9.67	-21.24	0	6	0	61	375.428	2	↓ MOL2 SDF SMILES Flexibase

39265851

Analogs

35598235
35598234

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1,3-benzothiazol-6- 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.11	7.11	-18.37	1	7	0	83	406.467	3	↓ MOL2 SDF SMILES Flexibase

39265852

Analogs

12146268
4984961

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-dimethylaminophe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.64	8.3	-21.76	1	7	0	73	406.486	5	↓ MOL2 SDF SMILES Flexibase

39265853

Analogs

12146276
12146275

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benz (6aS)-5-[2-(3,4-dihydro-1H-isoqu…

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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)	1.27	10.13	-21.75	0	6	0	61	389.455	2	↓ MOL2 SDF SMILES Flexibase

39265854

Analogs

12146291
12146296
4984918

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N'-(3-chlorophenyl)ace 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.75	7.8	-14.53	2	7	0	82	398.85	4	↓ MOL2 SDF SMILES Flexibase

39265855

Analogs

4984901
4984898

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(4-chlorophenyl)e 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.62	9.06	-15.93	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

39265856

Analogs

4984941
20674414

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(6-methoxy-3-pyridyl 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.03	4.49	-23.32	1	8	0	92	380.404	4	↓ MOL2 SDF SMILES Flexibase

39265857

Analogs

4984895
4984892

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[4-[(1R)-1-methylpro 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	3.56	10.34	-22.22	1	6	0	70	405.498	5	↓ MOL2 SDF SMILES Flexibase

39265858

Analogs

4984895
4984892

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[4-[(1S)-1-methylpro 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	3.56	10.34	-22.15	1	6	0	70	405.498	5	↓ MOL2 SDF SMILES Flexibase

39265859

Analogs

12146225
12146224

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(5-methyl-2-furyl)m 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.02	6.84	-21.28	1	7	0	83	367.405	4	↓ MOL2 SDF SMILES Flexibase

39265860

Analogs

4984875
8764534

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(2-thienyl)ethyl] 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.84	7.66	-15.47	1	6	0	70	383.473	5	↓ MOL2 SDF SMILES Flexibase

39265861

Analogs

12146289
12146271
12146270

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1S)-1-(4-fluorophe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.26	8.8	-22.28	1	6	0	70	395.434	4	↓ MOL2 SDF SMILES Flexibase

39265862

Analogs

12146289
12146271
12146270

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-(4-fluorophe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.26	8.81	-21.61	1	6	0	70	395.434	4	↓ MOL2 SDF SMILES Flexibase

39265863

Analogs

12146263
12146264
4984848

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-methoxyphenyl)ace 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.71	7.21	-21.86	1	7	0	79	379.416	4	↓ MOL2 SDF SMILES Flexibase

39265864

Analogs

9303551
4984918

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-methoxy- 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.37	7.62	-22.19	1	7	0	79	413.861	4	↓ MOL2 SDF SMILES Flexibase

39265865

Analogs

12146215

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]a N-(4-acetamidophenyl)-2-[(6aS)-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)	0.92	6.69	-31.93	2	8	0	99	406.442	4	↓ MOL2 SDF SMILES Flexibase

39266250

Analogs

12146211
12146210

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-cyanoethyl)-N-[[( 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	-0.29	8.65	-19.97	0	8	0	94	410.474	6	↓ MOL2 SDF SMILES Flexibase

39266251

Analogs

12146211
12146210

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-cyanoethyl)-N-[[( 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	-0.29	8.99	-22.49	0	8	0	94	410.474	6	↓ MOL2 SDF SMILES Flexibase

39266252

Analogs

12146209
12146259

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-[(3S)-3-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]b (6aS)-5-[2-[(3S)-3-(hydroxymethy…

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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)	0.02	5.14	-16.5	1	7	0	81	371.437	3	↓ MOL2 SDF SMILES Flexibase

39266253

Analogs

12146209
12146259

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-[(3R)-3-(hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]b (6aS)-5-[2-[(3R)-3-(hydroxymethy…

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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)	0.02	5.15	-17.5	1	7	0	81	371.437	3	↓ MOL2 SDF SMILES Flexibase

39266254

Analogs

12146211
12146210

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[[(2S)-tetrahydrofur 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	0.51	5.06	-13.71	1	7	0	79	357.41	4	↓ MOL2 SDF SMILES Flexibase

39266255

Analogs

12146211
12146210

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[[(2R)-tetrahydrofur 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	0.51	5.1	-14.64	1	7	0	79	357.41	4	↓ MOL2 SDF SMILES Flexibase

39266256

Analogs

12146235
12146228

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[[(1S,2R,5S)-6,6-dim 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.94	9.4	-21.54	1	6	0	70	409.53	4	↓ MOL2 SDF SMILES Flexibase

39266257

Analogs

4984937
20674414
20674411

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(1-piperidyl)ethy 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.08	7.92	-49.38	2	7	1	74	385.488	5	↓ MOL2 SDF SMILES Flexibase

39266258

Analogs

12146281
12146266

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)	0.89	9.53	-24.62	0	8	0	87	413.474	5	↓ MOL2 SDF SMILES Flexibase

39266259

Analogs

12146281
12146266

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)	0.89	9.53	-24.25	0	8	0	87	413.474	5	↓ MOL2 SDF SMILES Flexibase

39266260

Analogs

4984951
4984961

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)	0.89	9.54	-23.77	0	8	0	87	413.474	5	↓ MOL2 SDF SMILES Flexibase

39266261

Analogs

12146282
12146283

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-oxo-2-[(5S)-3,3,5-trimethylazepan-1-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzo (6aS)-5-[2-oxo-2-[(5S)-3,3,5-tri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	10.29	-22.64	0	6	0	61	397.519	2	↓ MOL2 SDF SMILES Flexibase

39266262

Analogs

12146282
12146283

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-oxo-2-[(5R)-3,3,5-trimethylazepan-1-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzo (6aS)-5-[2-oxo-2-[(5R)-3,3,5-tri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	10.29	-21.49	0	6	0	61	397.519	2	↓ MOL2 SDF SMILES Flexibase

39266263

Analogs

20674411
12146236
12146237

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-hexyl-acetamide 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.59	7.98	-21.49	1	6	0	70	357.454	7	↓ MOL2 SDF SMILES Flexibase

39266264

Analogs

8879812
20798480
19503925

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)	0.38	5.92	-19.81	1	8	0	96	359.382	6	↓ MOL2 SDF SMILES Flexibase

39266265

Analogs

12146228
12146298

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-tert-butylcyclohe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	3.14	9.56	-21.67	1	6	0	70	411.546	4	↓ MOL2 SDF SMILES Flexibase

39266266

Analogs

12146266
12146265

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4] (6aS)-5-[2-(1,4-dioxa-8-azaspiro…

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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)	0.16	6.75	-14.91	0	8	0	79	399.447	2	↓ MOL2 SDF SMILES Flexibase

39266267

Analogs

12146272
12146260
12146259

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N,N-diisobutyl-acetami 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.13	10.46	-20.02	0	6	0	61	385.508	6	↓ MOL2 SDF SMILES Flexibase

39266268

Analogs

12146227
12146226
4984933

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-cyclooctyl-acetamide 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	3.05	8.28	-13.07	1	6	0	70	383.492	3	↓ MOL2 SDF SMILES Flexibase

39266269

Analogs

12146316

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-cycloheptyl-acetamid 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.55	7.84	-13.3	1	6	0	70	369.465	3	↓ MOL2 SDF SMILES Flexibase

39266270

Analogs

12146233
12146231

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1S,2R,3S,5R)-2,6,6 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	10.41	-20.46	1	6	0	70	409.53	3	↓ MOL2 SDF SMILES Flexibase

39266271

Analogs

12146233
12146231

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1S,2S,3S,5R)-2,6,6 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	9.34	-21.34	1	6	0	70	409.53	3	↓ MOL2 SDF SMILES Flexibase

39266272

Analogs

12146300
12146299

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R,2R,4S)-norborna 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	1.67	7.9	-13.37	1	6	0	70	367.449	3	↓ MOL2 SDF SMILES Flexibase

39266273

Analogs

12146227
12146226
12146237

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-cyclohexen-1-ylet 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.52	8.77	-13.99	1	6	0	70	381.476	5	↓ MOL2 SDF SMILES Flexibase

39266397

Analogs

4984809
4984802

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-tetralin-5-yl-acetam 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.86	10.35	-14.37	1	6	0	70	403.482	3	↓ MOL2 SDF SMILES Flexibase

39266402

Analogs

4984964
4984937

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[3-(N-methylanilino) 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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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)	2.14	9.35	-22.31	1	7	0	73	420.513	7	↓ MOL2 SDF SMILES Flexibase

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