ZINC 12

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ZINC Item

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20119029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-benzyloxyphenyl)methyl]-4-(2-pyridylmethyl)-1,4-diazepan-5-one 1-[(3-benzyloxyphenyl)methyl]-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)	3.08	12.74	-47.33	1	5	1	47	402.518	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	10.64	-10.23	0	5	0	46	401.51	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	13.12	-112.34	2	5	2	48	403.526	7	↓ MOL2 SDF SMILES Flexibase

71497650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-pyrazol-1-ylacetyl)-1,4-diazepan-5-one (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)	1.89	10.21	-17.34	0	6	0	58	372.444	5	↓ MOL2 SDF SMILES Flexibase

71497654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-pyrazol-1-ylacetyl)-1,4-diazepan-5-one (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)	1.89	10.26	-17.87	0	6	0	58	372.444	5	↓ MOL2 SDF SMILES Flexibase

71497771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzyl-3-ethyl-1-(3-methylisoxazole-5-carbonyl)-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-(3-methy…

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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)	2.07	8.73	-10.5	0	6	0	67	341.411	4	↓ MOL2 SDF SMILES Flexibase

71497775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzyl-3-ethyl-1-(3-methylisoxazole-5-carbonyl)-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-(3-methy…

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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)	2.07	8.71	-10.4	0	6	0	67	341.411	4	↓ MOL2 SDF SMILES Flexibase

71497778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzyl-1-(2-cyclopropylpyrimidine-5-carbonyl)-3-ethyl-1,4-diazepan-5-one (3R)-4-benzyl-1-(2-cyclopropylpy…

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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)	1.00	10.38	-10.75	0	6	0	66	378.476	5	↓ MOL2 SDF SMILES Flexibase

71497781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzyl-1-(2-cyclopropylpyrimidine-5-carbonyl)-3-ethyl-1,4-diazepan-5-one (3S)-4-benzyl-1-(2-cyclopropylpy…

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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)	1.00	10.34	-10.85	0	6	0	66	378.476	5	↓ MOL2 SDF SMILES Flexibase

71497886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(6-methylpyridine-2-carbonyl)-1,4-diazepan-5-one (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)	2.41	11.51	-10.99	0	5	0	54	383.467	4	↓ MOL2 SDF SMILES Flexibase

71497890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(6-methylpyridine-2-carbonyl)-1,4-diazepan-5-one (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)	2.41	11.45	-10.61	0	5	0	54	383.467	4	↓ MOL2 SDF SMILES Flexibase

71498057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(4-chlorophenyl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide (3R)-N-[(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)	4.08	10.77	-9.87	1	5	0	53	377.916	5	↓ MOL2 SDF SMILES Flexibase

71498061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4-chlorophenyl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide (3S)-N-[(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)	4.08	10.84	-9.56	1	5	0	53	377.916	5	↓ MOL2 SDF SMILES Flexibase

71498194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-o (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)	2.72	10.85	-52.39	1	5	1	43	387.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	8.83	-12.96	0	5	0	41	386.515	5	↓ MOL2 SDF SMILES Flexibase

71498198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-o (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)	2.72	10.85	-51.21	1	5	1	43	387.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	8.83	-11.75	0	5	0	41	386.515	5	↓ MOL2 SDF SMILES Flexibase

71498390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(cyclopropylmethyl)-3-isopropyl-1-(2-pyrrolidin-1-ylacetyl)-1,4-diazepan-5-one (3R)-4-(cyclopropylmethyl)-3-iso…

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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)	1.56	10.16	-45.16	1	5	1	45	322.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	7.79	-9.77	0	5	0	44	321.465	5	↓ MOL2 SDF SMILES Flexibase

71498394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(cyclopropylmethyl)-3-isopropyl-1-(2-pyrrolidin-1-ylacetyl)-1,4-diazepan-5-one (3S)-4-(cyclopropylmethyl)-3-iso…

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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)	1.56	10.23	-45.05	1	5	1	45	322.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	7.86	-9.89	0	5	0	44	321.465	5	↓ MOL2 SDF SMILES Flexibase

71498439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzyl-3-ethyl-1-(1-ethylpyrazole-3-carbonyl)-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-(1-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)	2.19	10.04	-12.41	0	6	0	58	354.454	5	↓ MOL2 SDF SMILES Flexibase

71498443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzyl-3-ethyl-1-(1-ethylpyrazole-3-carbonyl)-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-(1-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)	2.19	10.06	-12.37	0	6	0	58	354.454	5	↓ MOL2 SDF SMILES Flexibase

71498469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(4-methylthiazole-5-carbonyl)-1,4-diazepan-5-one (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)	2.92	9.73	-12.37	0	5	0	54	389.496	4	↓ MOL2 SDF SMILES Flexibase

71498472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(4-methylthiazole-5-carbonyl)-1,4-diazepan-5-one (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)	2.92	9.64	-11.9	0	5	0	54	389.496	4	↓ MOL2 SDF SMILES Flexibase

71498486

Analogs

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Popular Name: (3R)-4-(cyclopropylmethyl)-1-(4,6-dihydroxypyridine-3-carbonyl)-3-isopropyl-1,4-diazepan-5-one (3R)-4-(cyclopropylmethyl)-1-(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)	0.71	5.41	-54.59	1	7	-1	97	346.407	4	↓ MOL2 SDF SMILES Flexibase

71498490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(cyclopropylmethyl)-1-(4,6-dihydroxypyridine-3-carbonyl)-3-isopropyl-1,4-diazepan-5-one (3S)-4-(cyclopropylmethyl)-1-(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)	0.71	5.45	-50.84	1	7	-1	97	346.407	4	↓ MOL2 SDF SMILES Flexibase

71498564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]pyridine-3-carbonitrile 2-[(3R)-4-(cyclopropylmethyl)-3-…

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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	10.22	-9.68	0	5	0	60	312.417	4	↓ MOL2 SDF SMILES Flexibase

71498566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]pyridine-3-carbonitrile 2-[(3S)-4-(cyclopropylmethyl)-3-…

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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	10.62	-10.27	0	5	0	60	312.417	4	↓ MOL2 SDF SMILES Flexibase

71498681

Analogs

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Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(2-pyridyl)acetyl]-1,4-diazepan-5-one (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)	2.45	11.24	-14.66	0	5	0	54	383.467	5	↓ MOL2 SDF SMILES Flexibase

71498686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(2-pyridyl)acetyl]-1,4-diazepan-5-one (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)	2.45	11.29	-15.29	0	5	0	54	383.467	5	↓ MOL2 SDF SMILES Flexibase

71498747

Analogs

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Popular Name: (3R)-4-(cyclopropylmethyl)-1-[(3,4-dimethoxy-2-pyridyl)methyl]-3-isopropyl-1,4-diazepan-5-one (3R)-4-(cyclopropylmethyl)-1-[(3…

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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	7.31	-11.34	0	6	0	55	361.486	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	8.13	-40.53	1	6	1	56	362.494	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	8.6	-41.75	1	6	1	56	362.494	7	↓ MOL2 SDF SMILES Flexibase

71498750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(cyclopropylmethyl)-1-[(3,4-dimethoxy-2-pyridyl)methyl]-3-isopropyl-1,4-diazepan-5-one (3S)-4-(cyclopropylmethyl)-1-[(3…

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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	6.83	-10.82	0	6	0	55	361.486	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	6.97	-40.54	1	6	1	56	362.494	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	8.42	-41.92	1	6	1	56	362.494	7	↓ MOL2 SDF SMILES Flexibase

71498948

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-1-(5-methoxyfuran-2-carbonyl)-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-(5-metho…

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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)	2.56	9.54	-9.51	0	6	0	63	356.422	5	↓ MOL2 SDF SMILES Flexibase

71498951

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-1-(5-methoxyfuran-2-carbonyl)-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-(5-metho…

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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)	2.56	9.54	-9.48	0	6	0	63	356.422	5	↓ MOL2 SDF SMILES Flexibase

71499009

Analogs

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Popular Name: (3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-1,4-d (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)	0.83	7.39	-21.66	2	8	0	102	389.431	5	↓ MOL2 SDF SMILES Flexibase

71499015

Analogs

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Popular Name: (3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-1,4-d (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)	0.83	7.46	-21.23	2	8	0	102	389.431	5	↓ MOL2 SDF SMILES Flexibase

71499153

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-(2-methy…

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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)	1.80	9.66	-11.45	0	5	0	54	351.45	4	↓ MOL2 SDF SMILES Flexibase

71499154

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-(2-methy…

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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)	1.80	9.57	-11.4	0	5	0	54	351.45	4	↓ MOL2 SDF SMILES Flexibase

71499248

Analogs

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Popular Name: (3R)-4-benzyl-3-ethyl-1-(4-methylthiazole-5-carbonyl)-1,4-diazepan-5-one (3R)-4-benzyl-3-ethyl-1-(4-methy…

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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)	2.51	8.54	-11.38	0	5	0	54	357.479	4	↓ MOL2 SDF SMILES Flexibase

71499251

Analogs

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Popular Name: (3S)-4-benzyl-3-ethyl-1-(4-methylthiazole-5-carbonyl)-1,4-diazepan-5-one (3S)-4-benzyl-3-ethyl-1-(4-methy…

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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)	2.51	8.52	-11.34	0	5	0	54	357.479	4	↓ MOL2 SDF SMILES Flexibase

52834094

Analogs

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Popular Name: 2-[2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]ethyl]isoindoline-1,3-dione 2-[2-[(7S)-5-oxo-7-phenyl-1,4-di…

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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)	2.38	6.27	-14.28	1	6	0	71	363.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.99	-48.04	2	6	1	73	364.425	4	↓ MOL2 SDF SMILES Flexibase

52834096

Analogs

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Popular Name: 2-[2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]ethyl]isoindoline-1,3-dione 2-[2-[(7R)-5-oxo-7-phenyl-1,4-di…

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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)	2.38	6.27	-14.28	1	6	0	71	363.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.98	-48.08	2	6	1	73	364.425	4	↓ MOL2 SDF SMILES Flexibase

52834236

Analogs

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Popular Name: N-cycloheptyl-2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide N-cycloheptyl-2-[(7S)-5-oxo-7-ph…

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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)	3.18	7	-41.07	3	5	1	63	344.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	5.29	-8.95	2	5	0	61	343.471	4	↓ MOL2 SDF SMILES Flexibase

52834238

Analogs

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Popular Name: N-cycloheptyl-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide N-cycloheptyl-2-[(7R)-5-oxo-7-ph…

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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)	3.18	7.01	-41.1	3	5	1	63	344.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	5.29	-8.9	2	5	0	61	343.471	4	↓ MOL2 SDF SMILES Flexibase

52834376

Analogs

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Popular Name: (7R)-1-[(7-methyl-2-oxo-chromen-4-yl)methyl]-7-phenyl-1,4-diazepan-5-one (7R)-1-[(7-methyl-2-oxo-chromen-…

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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)	2.99	8.31	-13.75	1	5	0	63	362.429	3	↓ MOL2 SDF SMILES Flexibase

52834378

Analogs

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Popular Name: (7S)-1-[(7-methyl-2-oxo-chromen-4-yl)methyl]-7-phenyl-1,4-diazepan-5-one (7S)-1-[(7-methyl-2-oxo-chromen-…

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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)	2.99	7.75	-22.7	1	5	0	63	362.429	3	↓ MOL2 SDF SMILES Flexibase

52834541

Analogs

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Popular Name: (7S)-1-(1,3-benzoxazol-2-ylmethyl)-7-phenyl-1,4-diazepan-5-one (7S)-1-(1,3-benzoxazol-2-ylmethy…

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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	4.02	-10.58	1	5	0	58	321.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.81	-42.44	2	5	1	60	322.388	3	↓ MOL2 SDF SMILES Flexibase

52834543

Analogs

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Popular Name: (7R)-1-(1,3-benzoxazol-2-ylmethyl)-7-phenyl-1,4-diazepan-5-one (7R)-1-(1,3-benzoxazol-2-ylmethy…

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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	3.65	-10.72	1	5	0	58	321.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.43	-42.63	2	5	1	60	322.388	3	↓ MOL2 SDF SMILES Flexibase

52834696

Analogs

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Popular Name: N-(1,1-dimethylpropyl)-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide N-(1,1-dimethylpropyl)-2-[(7R)-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)	2.46	5.75	-40.36	3	5	1	63	318.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4.02	-8.48	2	5	0	61	317.433	5	↓ MOL2 SDF SMILES Flexibase

52834700

Analogs

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Popular Name: N-(1,1-dimethylpropyl)-2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide N-(1,1-dimethylpropyl)-2-[(7S)-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)	2.46	5.75	-40.38	3	5	1	63	318.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	4.03	-8.48	2	5	0	61	317.433	5	↓ MOL2 SDF SMILES Flexibase

52834821

Analogs

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Popular Name: (7S)-7-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-5-one (7S)-7-phenyl-1-[(1-phenyltetraz…

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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)	1.32	5.35	-11.91	1	7	0	76	348.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	7	-47.47	2	7	1	77	349.418	4	↓ MOL2 SDF SMILES Flexibase

52834824

Analogs

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Popular Name: (7R)-7-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-5-one (7R)-7-phenyl-1-[(1-phenyltetraz…

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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)	1.32	6.37	-13.17	1	7	0	76	348.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	7.28	-45.82	2	7	1	77	349.418	4	↓ MOL2 SDF SMILES Flexibase

52835105

Analogs

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Popular Name: (7S)-7-phenyl-1-[(3-phenylisoxazol-5-yl)methyl]-1,4-diazepan-5-one (7S)-7-phenyl-1-[(3-phenylisoxaz…

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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)	2.96	7.32	-11.87	1	5	0	58	347.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.09	-50.9	2	5	1	60	348.426	4	↓ MOL2 SDF SMILES Flexibase

52835128

Analogs

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Popular Name: (7S)-1-[(2S)-3-(4-fluorophenoxy)-2-hydroxy-propyl]-7-phenyl-1,4-diazepan-5-one (7S)-1-[(2S)-3-(4-fluorophenoxy)…

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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)	2.36	5.89	-51.16	3	5	1	63	359.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.17	-11.25	2	5	0	62	358.413	6	↓ MOL2 SDF SMILES Flexibase

52835130

Analogs

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Popular Name: (7R)-1-[(2S)-3-(4-fluorophenoxy)-2-hydroxy-propyl]-7-phenyl-1,4-diazepan-5-one (7R)-1-[(2S)-3-(4-fluorophenoxy)…

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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)	2.36	6.24	-56.22	3	5	1	63	359.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.43	-12.84	2	5	0	62	358.413	6	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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