ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36541046

Analogs

36541047

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.06	10.2	-9.45	2	5	0	70	442.987	7	↓ MOL2 SDF SMILES Flexibase

36541047

Analogs

36541046

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.06	10.42	-8.38	2	5	0	70	442.987	7	↓ MOL2 SDF SMILES Flexibase

36541056

Analogs

36541057

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.09	9.89	-15.34	2	5	0	70	442.987	7	↓ MOL2 SDF SMILES Flexibase

36541057

Analogs

36541056

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.09	10.34	-14.16	2	5	0	70	442.987	7	↓ MOL2 SDF SMILES Flexibase

36541064

Analogs

36541065

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-3-methyl-butanami N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	6.39	14.05	-11.79	1	4	0	49	455.042	7	↓ MOL2 SDF SMILES Flexibase

36541065

Analogs

36541064

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-3-methyl-butanami N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	6.39	14.17	-6.51	1	4	0	49	455.042	7	↓ MOL2 SDF SMILES Flexibase

36541072

Analogs

36541073

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.60	12.04	-12.92	1	5	0	59	457.014	8	↓ MOL2 SDF SMILES Flexibase

36541073

Analogs

36541072

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.60	12.49	-11.46	1	5	0	59	457.014	8	↓ MOL2 SDF SMILES Flexibase

36541092

Analogs

36541093

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3-methyl-butan N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	4.92	5.27	-8.27	4	7	0	110	474.985	7	↓ MOL2 SDF SMILES Flexibase

36541093

Analogs

36541092

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3-methyl-butan N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	4.92	6.35	-11.62	4	7	0	110	474.985	7	↓ MOL2 SDF SMILES Flexibase

36541100

Analogs

36541101

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-bu N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	6.46	13.74	-14.51	1	4	0	49	494.985	8	↓ MOL2 SDF SMILES Flexibase

36541101

Analogs

36541100

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-bu N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	6.46	14.19	-13.34	1	4	0	49	494.985	8	↓ MOL2 SDF SMILES Flexibase

36541110

Analogs

36541111

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(o-tolyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.97	13.38	-11.92	1	4	0	49	441.015	7	↓ MOL2 SDF SMILES Flexibase

36541111

Analogs

36541110

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(o-tolyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.97	13.39	-6.41	1	4	0	49	441.015	7	↓ MOL2 SDF SMILES Flexibase

36541120

Analogs

36541121

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.51	12.31	-14.44	2	5	0	70	442.987	7	↓ MOL2 SDF SMILES Flexibase

36541121

Analogs

36541120

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.51	10.51	-12.75	2	5	0	70	442.987	7	↓ MOL2 SDF SMILES Flexibase

36541164

Analogs

36541165

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenyl-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.57	13.06	-7.65	1	4	0	49	426.988	7	↓ MOL2 SDF SMILES Flexibase

36541165

Analogs

36541164

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenyl-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.57	13.27	-7.58	1	4	0	49	426.988	7	↓ MOL2 SDF SMILES Flexibase

36541172

Analogs

36541173

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-chloro-5-nitro-phenyl)-2-(cyclohexylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-but N-[(1S)-1-(2-chloro-5-nitro-phen…

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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)	6.13	15.81	-15.12	1	7	0	95	506.43	8	↓ MOL2 SDF SMILES Flexibase

36541173

Analogs

36541172

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chloro-5-nitro-phenyl)-2-(cyclohexylamino)-2-oxo-ethyl]-N-(2-chlorophenyl)-3-methyl-but N-[(1R)-1-(2-chloro-5-nitro-phen…

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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)	6.13	14.13	-15.49	1	7	0	95	506.43	8	↓ MOL2 SDF SMILES Flexibase

36541198

Analogs

36541199

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(2,6-dichlorophenyl)-2-oxo-ethyl]-3-methyl-butanami N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	6.83	13.64	-8.1	1	4	0	49	495.878	7	↓ MOL2 SDF SMILES Flexibase

36541199

Analogs

36541198

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(2,6-dichlorophenyl)-2-oxo-ethyl]-3-methyl-butanami N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	6.83	14.05	-7.27	1	4	0	49	495.878	7	↓ MOL2 SDF SMILES Flexibase

36541206

Analogs

36541207
36541294
36541295

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxo-ethyl]-3-methyl-butanam N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.21	11.96	-15.91	1	6	0	68	487.04	9	↓ MOL2 SDF SMILES Flexibase

36541207

Analogs

36541294
36541295
36541206

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxo-ethyl]-3-methyl-butanam N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.21	12.39	-14.45	1	6	0	68	487.04	9	↓ MOL2 SDF SMILES Flexibase

36541214

Analogs

36541215

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.53	13.48	-17.61	1	7	0	95	471.985	8	↓ MOL2 SDF SMILES Flexibase

36541215

Analogs

36541214

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.53	13.9	-16.66	1	7	0	95	471.985	8	↓ MOL2 SDF SMILES Flexibase

36541252

Analogs

36541253

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.62	12.06	-14.94	1	5	0	59	457.014	8	↓ MOL2 SDF SMILES Flexibase

36541253

Analogs

36541252

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.62	12.48	-13.97	1	5	0	59	457.014	8	↓ MOL2 SDF SMILES Flexibase

36541260

Analogs

36541261

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-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)	6.25	13.35	-13.32	1	4	0	49	461.433	7	↓ MOL2 SDF SMILES Flexibase

36541261

Analogs

36541260

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxo-ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-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)	6.25	13.72	-12.92	1	4	0	49	461.433	7	↓ MOL2 SDF SMILES Flexibase

36541268

Analogs

36541269

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-dimethylaminophenyl)-2-oxo-ethyl]-3-methyl-butan N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	5.67	13.14	-14.03	1	5	0	53	470.057	8	↓ MOL2 SDF SMILES Flexibase

36541269

Analogs

36541268

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-dimethylaminophenyl)-2-oxo-ethyl]-3-methyl-butan N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	5.67	13.6	-12.82	1	5	0	53	470.057	8	↓ MOL2 SDF SMILES Flexibase

36541278

Analogs

36541279

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Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(p-tolyl)ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	6.02	14.06	-12.32	1	4	0	49	441.015	7	↓ MOL2 SDF SMILES Flexibase

36541279

Analogs

36541278

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(p-tolyl)ethyl]-3-methyl-butanamide N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	6.02	13.59	-12.52	1	4	0	49	441.015	7	↓ MOL2 SDF SMILES Flexibase

36541294

Analogs

36541295
36541206
36541207

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Popular Name: N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxy-3-methoxy-phenyl)-2-oxo-ethyl]-3-methyl- N-(2-chlorophenyl)-N-[(1S)-2-(cy…

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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)	4.91	9.9	-16.19	2	6	0	79	473.013	8	↓ MOL2 SDF SMILES Flexibase

36541295

Analogs

36541206
36541207
36541294

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxy-3-methoxy-phenyl)-2-oxo-ethyl]-3-methyl- N-(2-chlorophenyl)-N-[(1R)-2-(cy…

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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)	4.91	10.32	-14.81	2	6	0	79	473.013	8	↓ MOL2 SDF SMILES Flexibase

36541985

Analogs

36541986
36541987
36541988

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Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1S)-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)	7.29	12.46	-9.8	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36541986

Analogs

36541987
36541988
36541985

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1S)-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)	7.29	12.49	-10.61	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36541987

Analogs

36541988
36541985
36541986

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1R)-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)	7.29	12.77	-8.88	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36541988

Analogs

36541985
36541986
36541987

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1R)-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)	7.29	12.72	-9.3	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36542001

Analogs

36542002
36542003
36542004

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1S)-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)	7.31	12.47	-9.38	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36542002

Analogs

36542003
36542004
36542001

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Popular Name: (E)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1S)-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)	7.31	12.5	-10.05	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36542003

Analogs

36542004
36542001
36542002

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1R)-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)	7.31	12.77	-9.12	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36542004

Analogs

36542001
36542002
36542003

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1R)-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)	7.31	12.72	-9.5	2	5	0	70	483.052	10	↓ MOL2 SDF SMILES Flexibase

36542017

Analogs

36542018
36542019
36542020

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1S)-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)	8.48	16.68	-6.5	1	4	0	49	495.107	10	↓ MOL2 SDF SMILES Flexibase

36542018

Analogs

36542019
36542020
36542017

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1S)-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)	8.48	16.3	-7.18	1	4	0	49	495.107	10	↓ MOL2 SDF SMILES Flexibase

36542019

Analogs

36542020
36542017
36542018

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1R)-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)	8.48	17.15	-11.86	1	4	0	49	495.107	10	↓ MOL2 SDF SMILES Flexibase

36542020

Analogs

36542017
36542018
36542019

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(2-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1R)-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)	8.48	16.73	-12.88	1	4	0	49	495.107	10	↓ MOL2 SDF SMILES Flexibase

36542033

Analogs

36542034
36542035
36542036

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]oct-2-enamide (Z)-N-(2-chlorophenyl)-N-[(1S)-2…

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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)	7.82	14.62	-9.24	1	5	0	59	497.079	11	↓ MOL2 SDF SMILES Flexibase

36542034

Analogs

36542035
36542036
36542033

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(2-chlorophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]oct-2-enamide (E)-N-(2-chlorophenyl)-N-[(1S)-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)	7.82	14.64	-10	1	5	0	59	497.079	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98259
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 = 98259 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98259&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": "98259"        

    });
</script>

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