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ZINC Item

Suppliers, Protomers, & Similar Substances

6050944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-pentyl-2,5-diazabicyclo[5.4.0]undeca-8,10,12-triene-3,6-dione 2-pentyl-2,5-diazabicyclo[5.4.0]…

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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)	2.31	-0.95	-10.89	1	4	0	49	246.31	4	↓ MOL2 SDF SMILES Flexibase

6051262

Analogs

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Popular Name: 2-[(2-butoxyphenyl)methyl]-2,5-diazabicyclo[5.4.0]undeca-8,10,12-triene-3,6-dione 2-[(2-butoxyphenyl)methyl]-2,5-d…

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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)	3.21	-0.8	-11.32	1	5	0	58	338.407	6	↓ MOL2 SDF SMILES Flexibase

35017774

Analogs

35017776

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3R)-4-[(4-fluorophenyl)methyl]-…

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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)	4.10	11.12	-9.29	1	4	0	49	486.284	3	↓ MOL2 SDF SMILES Flexibase

35017776

Analogs

35017774

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3S)-4-[(4-fluorophenyl)methyl]-…

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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)	4.10	11.33	-9.37	1	4	0	49	486.284	3	↓ MOL2 SDF SMILES Flexibase

35017778

Analogs

35017780

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-chlorophenyl)methyl]-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3R)-4-[(4-chlorophenyl)methyl]-…

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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	10.48	-9.2	1	4	0	49	376.843	3	↓ MOL2 SDF SMILES Flexibase

35017780

Analogs

35017778

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-chlorophenyl)methyl]-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3S)-4-[(4-chlorophenyl)methyl]-…

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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	10.68	-9.56	1	4	0	49	376.843	3	↓ MOL2 SDF SMILES Flexibase

35017782

Analogs

35017784

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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)	4.04	14.49	-15.92	0	6	0	67	462.933	7	↓ MOL2 SDF SMILES Flexibase

35017784

Analogs

35017782

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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)	4.04	14.11	-9.83	0	6	0	67	462.933	7	↓ MOL2 SDF SMILES Flexibase

35017786

Analogs

35017788
44032250

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-chlorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3R)-4-[(4-chlorophenyl)methyl]-…

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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)	4.61	11.57	-8.71	1	4	0	49	502.739	3	↓ MOL2 SDF SMILES Flexibase

35017788

Analogs

35017786

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-chlorophenyl)methyl]-7-iodo-3-phenyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (3S)-4-[(4-chlorophenyl)methyl]-…

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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)	4.61	11.79	-8.82	1	4	0	49	502.739	3	↓ MOL2 SDF SMILES Flexibase

52955727

Analogs

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Popular Name: (2S)-2-[(3R)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-cyclohexyl-2-(4-ni (2S)-2-[(3R)-7-acetamido-2,5-dio…

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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)	3.23	10.92	-17.62	3	11	0	153	569.618	7	↓ MOL2 SDF SMILES Flexibase

52955730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-cyclohexyl-2-(4-ni (2S)-2-[(3S)-7-acetamido-2,5-dio…

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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)	3.23	12.19	-19.11	3	11	0	153	569.618	7	↓ MOL2 SDF SMILES Flexibase

52955733

Analogs

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Popular Name: (2R)-2-[(3R)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-cyclohexyl-2-(4-ni (2R)-2-[(3R)-7-acetamido-2,5-dio…

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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)	3.23	11.98	-20.4	3	11	0	153	569.618	7	↓ MOL2 SDF SMILES Flexibase

52955735

Analogs

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Popular Name: (2R)-2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-cyclohexyl-2-(4-ni (2R)-2-[(3S)-7-acetamido-2,5-dio…

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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)	3.23	10.91	-17.03	3	11	0	153	569.618	7	↓ MOL2 SDF SMILES Flexibase

19439254

Analogs

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Popular Name: 3-[(3R)-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl]propanoic 3-[(3R)-1-methyl-2,5-dioxo-3,4-d…

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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)	0.14	3.12	-51.77	1	6	-1	90	261.257	3	↓ MOL2 SDF SMILES Flexibase

19439256

Analogs

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Popular Name: 3-[(3S)-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl]propanoic 3-[(3S)-1-methyl-2,5-dioxo-3,4-d…

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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)	0.14	3.13	-51.74	1	6	-1	90	261.257	3	↓ MOL2 SDF SMILES Flexibase

13429859

Analogs

34549998
34549999
39265872
39265888
39265895

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Popular Name: cyclopeptine cyclopeptine

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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)	1.69	6.95	-10.31	1	4	0	49	280.327	2	↓ MOL2 SDF SMILES Flexibase

49543499

Analogs

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Popular Name: methyl methyl

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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)	1.68	2.41	-13.92	3	8	0	114	347.371	6	↓ MOL2 SDF SMILES Flexibase

49543509

Analogs

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Popular Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)propanamide 3-[(3S)-2,5-dioxo-3,4-dihydro-1H…

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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	1.18	-19.81	4	7	0	107	362.389	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.65	3.84	-18.56	4	7	0	103	362.389	4	↓ MOL2 SDF SMILES Flexibase

49543601

Analogs

20763475

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-5-yl)acetamide 2-[(3S)-2,5-dioxo-3,4-dihydro-1H…

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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)	2.60	3.19	-18.72	4	7	0	103	348.362	3	↓ MOL2 SDF SMILES Flexibase

49543610

Analogs

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Popular Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide 3-[(3S)-2,5-dioxo-3,4-dihydro-1H…

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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	4.04	-17.22	3	7	0	97	381.432	7	↓ MOL2 SDF SMILES Flexibase

49543616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)acetamide 2-[(3S)-2,5-dioxo-3,4-dihydro-1H…

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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)	2.60	3.18	-19.83	4	7	0	103	348.362	3	↓ MOL2 SDF SMILES Flexibase

49543619

Analogs

44891441
20719280
20728352
20761310

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Popular Name: 4-[[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]benzamide 4-[[2-[(3S)-2,5-dioxo-3,4-dihydr…

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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)	1.23	-0.06	-25.52	5	8	0	130	352.35	4	↓ MOL2 SDF SMILES Flexibase

49543690

Analogs

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Popular Name: methyl methyl

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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)	2.21	3.17	-14.41	3	8	0	114	361.398	7	↓ MOL2 SDF SMILES Flexibase

49543710

Analogs

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Popular Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-5-yl)propanamide 3-[(3S)-2,5-dioxo-3,4-dihydro-1H…

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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	1.19	-19.22	4	7	0	107	362.389	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.65	3.84	-17.88	4	7	0	103	362.389	4	↓ MOL2 SDF SMILES Flexibase

39265866

Analogs

5967239

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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	8.59	-16.94	2	7	0	83	416.481	7	↓ MOL2 SDF SMILES Flexibase

39265867

Analogs

29133485
29133483

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(1,1-dimethyl-2-phenyl-ethyl)acetam 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	4.38	10.42	-13.62	2	6	0	79	455.558	7	↓ MOL2 SDF SMILES Flexibase

39265868

Analogs

29133485
29133483

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[3-(N-methylanilino)propyl]acetamid 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.76	10.16	-14.55	2	7	0	82	470.573	9	↓ MOL2 SDF SMILES Flexibase

39265869

Analogs

40564422
40564426
40564948
40564950
40565114

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(4-chlorophenyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	4.01	9.1	-14.11	2	6	0	79	433.895	5	↓ MOL2 SDF SMILES Flexibase

39265870

Analogs

29133485
20763113

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(2-thienylmethyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.06	7.83	-12.78	2	6	0	79	419.506	6	↓ MOL2 SDF SMILES Flexibase

39265871

Analogs

5967239

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-indan-5-yl-acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.75	10.5	-14.07	2	6	0	79	439.515	5	↓ MOL2 SDF SMILES Flexibase

39265872

Analogs

13429859

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(3-phenylpropyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	4.09	10.26	-14.16	2	6	0	79	441.531	8	↓ MOL2 SDF SMILES Flexibase

39265873

Analogs

20763113
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(4-ethoxyphenyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.76	8.82	-14.75	2	7	0	88	443.503	7	↓ MOL2 SDF SMILES Flexibase

39265874

Analogs

20763113
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(2-isopropylphenyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	4.32	10.73	-13.17	2	6	0	79	441.531	6	↓ MOL2 SDF SMILES Flexibase

39265875

Analogs

29133485
29133483

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(4-isopropylphenyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	4.84	10.51	-13.71	2	6	0	79	441.531	6	↓ MOL2 SDF SMILES Flexibase

39265876

Analogs

20763113
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(4-fluorophenyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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	8.65	-14.73	2	6	0	79	417.44	5	↓ MOL2 SDF SMILES Flexibase

39265877

Analogs

20763108
20763113

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[(4-dimethylaminophenyl)methyl]acet 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.27	9.14	-13.9	2	7	0	82	456.546	7	↓ MOL2 SDF SMILES Flexibase

39265878

Analogs

6864717

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-benzyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-3,4-dihydro-1,4-benzodiazepine-2,5 (3S)-3-benzyl-1-[2-(3,4-dihydro-…

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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)	2.90	10.95	-13.11	1	6	0	70	439.515	4	↓ MOL2 SDF SMILES Flexibase

39265879

Analogs

20763113
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(4-methoxyphenyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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	7.89	-14.87	2	7	0	88	429.476	6	↓ MOL2 SDF SMILES Flexibase

39265880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N'-(3-chlorophenyl)acetohydrazide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.38	8.73	-14.19	3	7	0	91	448.91	6	↓ MOL2 SDF SMILES Flexibase

39265881

Analogs

29133163

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	4.25	10	-15.51	2	6	0	79	461.949	7	↓ MOL2 SDF SMILES Flexibase

39265882

Analogs

40564422
20763113
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.80	9.13	-14.17	2	6	0	79	447.922	6	↓ MOL2 SDF SMILES Flexibase

39265883

Analogs

5967239

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-methyl-N-[2-(2-pyridyl)ethyl]acetam 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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	9.77	-17.23	1	7	0	83	442.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	10.13	-43.41	2	7	1	84	443.527	7	↓ MOL2 SDF SMILES Flexibase

39265884

Analogs

36666427
36666426
6509031

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(6-methoxy-3-pyridyl)acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	2.66	5.3	-15.22	2	8	0	101	430.464	6	↓ MOL2 SDF SMILES Flexibase

39265885

Analogs

29133485
29133483

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[4-[(1R)-1-methylpropyl]phenyl]acet 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	5.19	11.17	-13.64	2	6	0	79	455.558	7	↓ MOL2 SDF SMILES Flexibase

39265886

Analogs

29133485
29133483

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[4-[(1S)-1-methylpropyl]phenyl]acet 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	5.19	11.17	-13.69	2	6	0	79	455.558	7	↓ MOL2 SDF SMILES Flexibase

39265887

Analogs

44928725
44928727
29133485
7114888

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[(5-methyl-2-furyl)methyl]acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	2.64	7.66	-13.49	2	7	0	92	417.465	6	↓ MOL2 SDF SMILES Flexibase

39265888

Analogs

13429859

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[2-(2-thienyl)ethyl]acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.47	8.59	-15.36	2	6	0	79	433.533	7	↓ MOL2 SDF SMILES Flexibase

39265889

Analogs

12146319
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]aceta 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.89	9.61	-14.43	2	6	0	79	445.494	6	↓ MOL2 SDF SMILES Flexibase

39265890

Analogs

12146319
20763108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]aceta 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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)	3.89	9.62	-13.92	2	6	0	79	445.494	6	↓ MOL2 SDF SMILES Flexibase

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