ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19994059

Analogs

45683310

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl](phenyl)methanone [4-(5-nitro-2-pyridyl)-1,4-diaze…

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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)	1.99	8.88	-14.02	0	7	0	82	326.356	3	↓ MOL2 SDF SMILES Flexibase

19994087

Analogs

34681826

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxyphenyl)-[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl]methanone (2-methoxyphenyl)-[4-(5-nitro-2-…

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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	7.64	-13.95	0	8	0	91	356.382	4	↓ MOL2 SDF SMILES Flexibase

19994090

Analogs

34681796
34681797

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl]methanone (3-methoxyphenyl)-[4-(5-nitro-2-…

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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)	2.03	8.19	-16.32	0	8	0	91	356.382	4	↓ MOL2 SDF SMILES Flexibase

21532388

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.94	9.86	-13.53	0	6	0	63	407.392	5	↓ MOL2 SDF SMILES Flexibase

21532422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[5-(trifluoromethyl)-2-pyridyl]1,4-diazepane-1-carbonyl]benzonitrile 3-[4-[5-(trifluoromethyl)-2-pyri…

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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)	2.50	9.61	-15.31	0	5	0	60	374.366	3	↓ MOL2 SDF SMILES Flexibase

21532425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-hydroxy-4-methoxy-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2-hydroxy-4-methoxy-phenyl)-[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)	3.29	5.76	-16.58	1	6	0	66	395.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.55	-57.87	0	6	-1	69	394.373	4	↓ MOL2 SDF SMILES Flexibase

21532446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3,5-difluorophenyl)-[4-[5-(trif…

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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)	3.02	9.36	-9.39	0	4	0	36	385.336	3	↓ MOL2 SDF SMILES Flexibase

21532449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-3-nitro-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (4-methyl-3-nitro-phenyl)-[4-[5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	10.37	-19.53	0	7	0	82	408.38	4	↓ MOL2 SDF SMILES Flexibase

21532623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-dimethylamino-3-nitro-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (4-dimethylamino-3-nitro-phenyl)…

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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	10.51	-17.55	0	8	0	86	437.422	5	↓ MOL2 SDF SMILES Flexibase

21532626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-4-isopentyloxy-5-methoxy-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]meth (3-chloro-4-isopentyloxy-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)	4.87	11.4	-8.78	0	6	0	55	499.961	8	↓ MOL2 SDF SMILES Flexibase

21532693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(methylsulfonylmethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone [4-(methylsulfonylmethyl)phenyl]…

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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	7.43	-20.75	0	6	0	71	441.475	5	↓ MOL2 SDF SMILES Flexibase

21532783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (4-fluorophenyl)-[4-[5-(trifluor…

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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)	2.93	9.28	-10.61	0	4	0	36	367.346	3	↓ MOL2 SDF SMILES Flexibase

21532789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2-methoxyphenyl)-[4-[5-(trifluo…

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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)	3.32	7.94	-12.08	0	5	0	46	379.382	4	↓ MOL2 SDF SMILES Flexibase

21532795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone [4-(trifluoromethyl)phenyl]-[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)	3.66	11.01	-10.9	0	4	0	36	417.353	4	↓ MOL2 SDF SMILES Flexibase

21532803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4,5-triethoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3,4,5-triethoxyphenyl)-[4-[5-(t…

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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)	3.52	11.1	-13.76	0	7	0	64	481.515	9	↓ MOL2 SDF SMILES Flexibase

21532823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3,4-dichlorophenyl)-[4-[5-(trif…

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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)	4.05	10.19	-9.16	0	4	0	36	418.246	3	↓ MOL2 SDF SMILES Flexibase

21532837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3-iodophenyl)-[4-[5-(trifluorom…

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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)	3.82	10.3	-11.65	0	4	0	36	475.252	3	↓ MOL2 SDF SMILES Flexibase

21532854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2,3-dichlorophenyl)-[4-[5-(trif…

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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	10.12	-13.38	0	4	0	36	418.246	3	↓ MOL2 SDF SMILES Flexibase

21532857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2,3-dimethoxyphenyl)-[4-[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)	3.13	8.62	-16.56	0	6	0	55	409.408	5	↓ MOL2 SDF SMILES Flexibase

21532861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3,5-dimethoxyphenyl)-[4-[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)	2.81	7.86	-12.59	0	6	0	55	409.408	5	↓ MOL2 SDF SMILES Flexibase

21532864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-dimethylaminophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3-dimethylaminophenyl)-[4-[5-(t…

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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)	2.84	9.56	-13.52	0	5	0	40	392.425	4	↓ MOL2 SDF SMILES Flexibase

21532867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-dimethylaminophenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (4-dimethylaminophenyl)-[4-[5-(t…

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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)	2.87	9.57	-13.34	0	5	0	40	392.425	4	↓ MOL2 SDF SMILES Flexibase

21532870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]-(2,3,4-trimethoxyphenyl)methanone [4-[5-(trifluoromethyl)-2-pyridy…

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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	9.41	-18.05	0	7	0	64	439.434	6	↓ MOL2 SDF SMILES Flexibase

21532900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-5-methylsulfanyl-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2-chloro-5-methylsulfanyl-pheny…

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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	10.7	-11.29	0	4	0	36	429.895	4	↓ MOL2 SDF SMILES Flexibase

21532911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-hydroxy-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (5-bromo-2-hydroxy-phenyl)-[4-[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)	4.04	7.24	-9.06	1	5	0	57	444.251	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	7.82	-49.02	0	5	-1	59	443.243	3	↓ MOL2 SDF SMILES Flexibase

21532930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-4-[4-[5-(trifluoromethyl)-2-pyridyl]1,4-diazepane-1-carbonyl]benzenesulfonamide N,N-diethyl-4-[4-[5-(trifluorome…

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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)	2.83	8.94	-17.06	0	7	0	74	484.544	7	↓ MOL2 SDF SMILES Flexibase

21532966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-3-nitro-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2-methyl-3-nitro-phenyl)-[4-[5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	10.56	-16.91	0	7	0	82	408.38	4	↓ MOL2 SDF SMILES Flexibase

21533116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylamino-5-nitro-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (2-methylamino-5-nitro-phenyl)-[…

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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	9.1	-10.57	1	8	0	94	423.395	5	↓ MOL2 SDF SMILES Flexibase

21533165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(methoxymethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone [3-(methoxymethyl)phenyl]-[4-[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)	2.69	8.92	-12.44	0	5	0	46	393.409	5	↓ MOL2 SDF SMILES Flexibase

21533385

Analogs

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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)	3.05	8.29	-22.48	1	7	0	75	436.434	6	↓ MOL2 SDF SMILES Flexibase

21533434

Analogs

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Popular Name: N-methoxy-N-methyl-4-[4-[5-(trifluoromethyl)-2-pyridyl]1,4-diazepane-1-carbonyl]benzenesulfonamide N-methoxy-N-methyl-4-[4-[5-(trif…

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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)	2.04	7.23	-18.23	0	8	0	83	472.489	6	↓ MOL2 SDF SMILES Flexibase

21533457

Analogs

34680787

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluoro-4-methyl-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3-fluoro-4-methyl-phenyl)-[4-[5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.93	-10.01	0	4	0	36	381.373	3	↓ MOL2 SDF SMILES Flexibase

21533645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[4-[5-(trifluoromethyl)-2-pyridyl]1,4-diazepane-1-carbonyl]benzenesulfonamide N-ethyl-4-[4-[5-(trifluoromethyl…

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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	6.32	-18.36	1	7	0	83	456.49	6	↓ MOL2 SDF SMILES Flexibase

13011696

Analogs

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Popular Name: (4-fluorophenyl)-[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl]methanone (4-fluorophenyl)-[4-(5-nitro-2-p…

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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)	2.16	8.94	-13.4	0	7	0	82	344.346	3	↓ MOL2 SDF SMILES Flexibase

23001951

Analogs

45678090

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Popular Name: {4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl}[4-(trifluoromethoxy)phenyl]methanone {4-[3-chloro-5-(trifluoromethyl)…

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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)	4.34	9.11	-10.29	0	5	0	46	467.797	5	↓ MOL2 SDF SMILES Flexibase

58324092

Analogs

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Popular Name: (3-methoxyphenyl)-[4-[6-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (3-methoxyphenyl)-[4-[6-(trifluo…

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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	9.36	-16.97	0	5	0	46	379.382	4	↓ MOL2 SDF SMILES Flexibase

14247990

Analogs

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Popular Name: (5-fluoro-2-methoxy-phenyl)-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]methanone (5-fluoro-2-methoxy-phenyl)-[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)	3.46	8.67	-12.74	0	5	0	46	397.372	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56289
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 = 56289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56289&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": "56289"        

    });
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