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ZINC Item

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61701020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-ethyl-4-piperidyl)methyl]-4-methyl-3-nitro-aniline N-[(1-ethyl-4-piperidyl)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)	3.31	9.29	-42.12	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase

61701282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-(4-piperidylmethyl)aniline 4-methyl-3-nitro-N-(4-piperidylm…

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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)	2.34	6.43	-47.34	3	5	1	74	250.322	4	↓ MOL2 SDF SMILES Flexibase

61701841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1-methyl-4-piperidyl)methyl]benzene-1,3-diamine 4-methyl-N1-[(1-methyl-4-piperid…

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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	5.97	-36.5	4	3	1	42	234.367	3	↓ MOL2 SDF SMILES Flexibase

61701842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1-ethyl-4-piperidyl)methyl]-4-methyl-benzene-1,3-diamine N1-[(1-ethyl-4-piperidyl)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)	2.83	6.62	-35.49	4	3	1	42	248.394	4	↓ MOL2 SDF SMILES Flexibase

52841297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1-methyl-4-piperidyl)methyl]-4-nitro-benzene-1,2-diamine N1-[(1-methyl-4-piperidyl)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)	1.97	6.17	-46.82	4	6	1	88	265.337	4	↓ MOL2 SDF SMILES Flexibase

52841298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1-ethyl-4-piperidyl)methyl]-4-nitro-benzene-1,2-diamine N1-[(1-ethyl-4-piperidyl)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)	2.34	6.83	-46.05	4	6	1	88	279.364	5	↓ MOL2 SDF SMILES Flexibase

52858052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(1-methyl-4-piperidyl)methylamino]benzonitrile 5-chloro-2-[(1-methyl-4-piperidy…

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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	8.22	-39.25	2	3	1	40	264.78	3	↓ MOL2 SDF SMILES Flexibase

52858055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(1-ethyl-4-piperidyl)methylamino]benzonitrile 5-chloro-2-[(1-ethyl-4-piperidyl…

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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)	3.34	8.88	-38.18	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

52858741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(4-piperidylmethylamino)benzonitrile 5-chloro-2-(4-piperidylmethylami…

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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	-43.52	3	3	1	52	250.753	3	↓ MOL2 SDF SMILES Flexibase

52858742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(4-piperidylmethylamino)benzamide 5-chloro-2-(4-piperidylmethylami…

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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	2.76	-41.75	5	4	1	72	268.768	4	↓ MOL2 SDF SMILES Flexibase

52858997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(1-methyl-4-piperidyl)methylamino]benzenecarbothioamide 5-chloro-2-[(1-methyl-4-piperidy…

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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)	3.00	7.08	-44.71	4	3	1	42	298.863	4	↓ MOL2 SDF SMILES Flexibase

52858998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(1-ethyl-4-piperidyl)methylamino]benzenecarbothioamide 5-chloro-2-[(1-ethyl-4-piperidyl…

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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	7.74	-43.65	4	3	1	42	312.89	5	↓ MOL2 SDF SMILES Flexibase

71545146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{[(3,4-dimethylphenyl)amino]methyl}piperidin-4-ol 4-{[(3,4-dimethylphenyl)amino]me…

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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)	1.88	3.38	-40.94	4	3	1	49	235.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	3.94	-101.24	5	3	2	53	236.359	3	↓ MOL2 SDF SMILES Flexibase

52904544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(1-ethyl-4-piperidyl)methylamino]benzonitrile 2-chloro-6-[(1-ethyl-4-piperidyl…

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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	8.78	-39.4	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

52906212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(4-piperidylmethylamino)benzonitrile 2-chloro-6-(4-piperidylmethylami…

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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)	2.34	5.9	-44.71	3	3	1	52	250.753	3	↓ MOL2 SDF SMILES Flexibase

52906213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(4-piperidylmethylamino)benzamide 2-chloro-6-(4-piperidylmethylami…

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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)	1.40	2.19	-46.25	5	4	1	72	268.768	4	↓ MOL2 SDF SMILES Flexibase

52907424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(1-methyl-4-piperidyl)methylamino]benzenecarbothioamide 2-chloro-6-[(1-methyl-4-piperidy…

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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)	2.98	6.98	-45.45	4	3	1	42	298.863	4	↓ MOL2 SDF SMILES Flexibase

52907434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(1-ethyl-4-piperidyl)methylamino]benzenecarbothioamide 2-chloro-6-[(1-ethyl-4-piperidyl…

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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)	3.36	7.64	-44.4	4	3	1	42	312.89	5	↓ MOL2 SDF SMILES Flexibase

11805338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(4-piperidylmethyl)aniline N-methyl-N-(4-piperidylmethyl)an…

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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)	2.25	-0.79	-39.5	2	2	1	20	205.325	3	↓ MOL2 SDF SMILES Flexibase

11805341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-(4-piperidylmethyl)aniline N-ethyl-N-(4-piperidylmethyl)ani…

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Activity (Go SEA)

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	-0.53	-39.42	2	2	1	20	219.352	4	↓ MOL2 SDF SMILES Flexibase

11805347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3-methyl-N-(4-piperidylmethyl)aniline N-ethyl-3-methyl-N-(4-piperidylm…

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Activity (Go SEA)

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	-0.21	-39.46	2	2	1	20	233.379	4	↓ MOL2 SDF SMILES Flexibase

36138515

Analogs

44509184
44514805

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(1S)-1-(1-methyl-4-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[(1S)-1-(1-methyl-4-…

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Activity (Go SEA)

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)	3.42	8.17	-41.23	2	3	1	40	262.352	3	↓ MOL2 SDF SMILES Flexibase

36138518

Analogs

44509184
44514805

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(1R)-1-(1-methyl-4-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-(1-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)	3.42	8.35	-41.84	2	3	1	40	262.352	3	↓ MOL2 SDF SMILES Flexibase

36138527

Analogs

44509184
44514805

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(1-ethyl-4-piperidyl)ethyl]amino]-6-fluoro-benzonitrile 2-[[(1R)-1-(1-ethyl-4-piperidyl)…

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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)	3.79	9	-40.71	2	3	1	40	276.379	4	↓ MOL2 SDF SMILES Flexibase

36138529

Analogs

44509184
44514805

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(1-ethyl-4-piperidyl)ethyl]amino]-6-fluoro-benzonitrile 2-[[(1S)-1-(1-ethyl-4-piperidyl)…

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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)	3.79	8.82	-40.17	2	3	1	40	276.379	4	↓ MOL2 SDF SMILES Flexibase

36138535

Analogs

44509184

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(1R)-1-(1-propyl-4-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-(1-propyl-4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9.75	-41.48	2	3	1	40	290.406	5	↓ MOL2 SDF SMILES Flexibase

36138538

Analogs

44509184

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(1S)-1-(1-propyl-4-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[(1S)-1-(1-propyl-4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9.56	-40.87	2	3	1	40	290.406	5	↓ MOL2 SDF SMILES Flexibase

71598529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{[(3,4-dimethoxyphenyl)amino]methyl}piperidin-4-ol 4-{[(3,4-dimethoxyphenyl)amino]m…

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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)	0.70	1.36	-46.56	4	5	1	67	267.349	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	1.91	-109.56	5	5	2	72	268.357	5	↓ MOL2 SDF SMILES Flexibase

36335166

Analogs

44516585
44516973

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-N1-[(1S)-1-(1-methyl-4-piperidyl)ethyl]benzene-1,4-diamine N4,N4-dimethyl-N1-[(1S)-1-(1-met…

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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)	3.70	8.3	-36.4	2	3	1	20	262.421	4	↓ MOL2 SDF SMILES Flexibase

36335167

Analogs

44516585
44516973

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-N1-[(1R)-1-(1-methyl-4-piperidyl)ethyl]benzene-1,4-diamine N4,N4-dimethyl-N1-[(1R)-1-(1-met…

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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)	3.70	8.3	-36.51	2	3	1	20	262.421	4	↓ MOL2 SDF SMILES Flexibase

36335172

Analogs

44516585
44516973

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-N4,N4-dimethyl-benzene-1,4-diamine N1-[(1R)-1-(1-ethyl-4-piperidyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	8.97	-35.48	2	3	1	20	276.448	5	↓ MOL2 SDF SMILES Flexibase

36335173

Analogs

44516585
44516973

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-N4,N4-dimethyl-benzene-1,4-diamine N1-[(1S)-1-(1-ethyl-4-piperidyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	8.79	-36.17	2	3	1	20	276.448	5	↓ MOL2 SDF SMILES Flexibase

36335176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-N1-[(1R)-1-(1-propyl-4-piperidyl)ethyl]benzene-1,4-diamine N4,N4-dimethyl-N1-[(1R)-1-(1-pro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	9.7	-36.16	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase

36335177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-N1-[(1S)-1-(1-propyl-4-piperidyl)ethyl]benzene-1,4-diamine N4,N4-dimethyl-N1-[(1S)-1-(1-pro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	9.51	-36.88	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase

36966904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-2-nitro-aniline 4-fluoro-N-[(1S)-1-(1-methyl-4-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)	3.65	8.7	-42.01	2	5	1	62	282.339	4	↓ MOL2 SDF SMILES Flexibase

36966906

Analogs

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Popular Name: 4-fluoro-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-2-nitro-aniline 4-fluoro-N-[(1R)-1-(1-methyl-4-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)	3.65	8.99	-42.8	2	5	1	62	282.339	4	↓ MOL2 SDF SMILES Flexibase

36966916

Analogs

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Popular Name: N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-4-fluoro-2-nitro-aniline N-[(1R)-1-(1-ethyl-4-piperidyl)e…

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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	9.64	-41.68	2	5	1	62	296.366	5	↓ MOL2 SDF SMILES Flexibase

36966918

Analogs

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Popular Name: N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-4-fluoro-2-nitro-aniline N-[(1S)-1-(1-ethyl-4-piperidyl)e…

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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	9.35	-41.01	2	5	1	62	296.366	5	↓ MOL2 SDF SMILES Flexibase

36970340

Analogs

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Popular Name: 5-chloro-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-2-nitro-aniline 5-chloro-N-[(1S)-1-(1-methyl-4-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)	4.16	9.15	-38.8	2	5	1	62	298.794	4	↓ MOL2 SDF SMILES Flexibase

36970342

Analogs

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Popular Name: 5-chloro-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-2-nitro-aniline 5-chloro-N-[(1R)-1-(1-methyl-4-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)	4.16	9.23	-39.04	2	5	1	62	298.794	4	↓ MOL2 SDF SMILES Flexibase

36970351

Analogs

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Popular Name: 5-chloro-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-2-nitro-aniline 5-chloro-N-[(1R)-1-(1-ethyl-4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	10.08	-38.06	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase

36970353

Analogs

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Popular Name: 5-chloro-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-2-nitro-aniline 5-chloro-N-[(1S)-1-(1-ethyl-4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	9.8	-37.71	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase

36970962

Analogs

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Popular Name: 2-chloro-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-4-nitro-aniline 2-chloro-N-[(1S)-1-(1-methyl-4-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)	4.16	9.04	-44.73	2	5	1	62	298.794	4	↓ MOL2 SDF SMILES Flexibase

36970964

Analogs

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Popular Name: 2-chloro-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-4-nitro-aniline 2-chloro-N-[(1R)-1-(1-methyl-4-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)	4.16	9.21	-44.58	2	5	1	62	298.794	4	↓ MOL2 SDF SMILES Flexibase

36970974

Analogs

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Popular Name: 2-chloro-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-4-nitro-aniline 2-chloro-N-[(1R)-1-(1-ethyl-4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	9.87	-43.73	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase

36970976

Analogs

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Popular Name: 2-chloro-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-4-nitro-aniline 2-chloro-N-[(1S)-1-(1-ethyl-4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	9.67	-43.77	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase

36971405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-2-nitro-aniline 4-chloro-N-[(1S)-1-(1-methyl-4-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)	4.16	9.15	-41.26	2	5	1	62	298.794	4	↓ MOL2 SDF SMILES Flexibase

36971407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-2-nitro-aniline 4-chloro-N-[(1R)-1-(1-methyl-4-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)	4.16	9.44	-42.01	2	5	1	62	298.794	4	↓ MOL2 SDF SMILES Flexibase

36971417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-2-nitro-aniline 4-chloro-N-[(1R)-1-(1-ethyl-4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	10.09	-40.85	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase

36971419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-2-nitro-aniline 4-chloro-N-[(1S)-1-(1-ethyl-4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	9.81	-40.18	2	5	1	62	312.821	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 5836 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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