ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52842859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxo-ethyl]benzamide 2,4-dichloro-N-[2-[methyl-(4-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)	3.44	8.19	-8.08	1	4	0	49	357.281	4	↓ MOL2 SDF SMILES Flexibase

52842868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trimethoxy-N-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxo-ethyl]benzamide 3,4,5-trimethoxy-N-[2-[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)	1.79	6.32	-11.2	1	7	0	77	378.469	7	↓ MOL2 SDF SMILES Flexibase

52842872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-diethoxy-N-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxo-ethyl]benzamide 3,4-diethoxy-N-[2-[methyl-(4-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)	2.56	8.22	-11.11	1	6	0	68	376.497	8	↓ MOL2 SDF SMILES Flexibase

52842902

Analogs

25443655

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(dimethylsulfamoyl)-N-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxo-ethyl]benzamide 3-(dimethylsulfamoyl)-N-[2-[meth…

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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)	1.45	5.16	-15.3	1	7	0	87	395.525	6	↓ MOL2 SDF SMILES Flexibase

36105348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-2-methyl-benzamide N-[2-(cyclohexylamino)-2-oxo-eth…

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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)	3.04	5.48	-8.56	2	4	0	58	274.364	4	↓ MOL2 SDF SMILES Flexibase

36105353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-2,6-dimethoxy-benzamide N-[2-(cyclohexylamino)-2-oxo-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	3.35	-14.61	2	6	0	77	320.389	6	↓ MOL2 SDF SMILES Flexibase

36105399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-4-(dimethylsulfamoyl)benzamide N-[2-(cyclohexylamino)-2-oxo-eth…

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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)	1.96	2.75	-14.1	2	7	0	96	367.471	6	↓ MOL2 SDF SMILES Flexibase

36105432

Analogs

44704586
44704587

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[2-(cyclohexylamino)-2-oxo-ethyl]-6-fluoro-benzamide 2-chloro-N-[2-(cyclohexylamino)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	5.13	-11.55	2	4	0	58	312.772	4	↓ MOL2 SDF SMILES Flexibase

36105442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-3,4-difluoro-benzamide N-[2-(cyclohexylamino)-2-oxo-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	4.92	-8.77	2	4	0	58	296.317	4	↓ MOL2 SDF SMILES Flexibase

36534903

Analogs

36534904

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.47	-10.33	1	4	0	49	342.483	7	↓ MOL2 SDF SMILES Flexibase

36534904

Analogs

36534903

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1R)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-benzamide N-[(E,1R)-1-(cyclohexylcarbamoyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.37	-10.24	1	4	0	49	342.483	7	↓ MOL2 SDF SMILES Flexibase

36534933

Analogs

36534934
36573374
36573375
36588926
36588927

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-N-methyl-benzamide N-[(1S)-1-(cyclohexylcarbamoyl)-…

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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)	4.03	10.06	-10.12	1	4	0	49	344.499	7	↓ MOL2 SDF SMILES Flexibase

36534934

Analogs

36573374
36573375
36588926
36588927
36516524

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-N-methyl-benzamide N-[(1R)-1-(cyclohexylcarbamoyl)-…

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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)	4.03	9.47	-7.88	1	4	0	49	344.499	7	↓ MOL2 SDF SMILES Flexibase

36534987

Analogs

36534988
36534989
36534990

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide N-[(Z,1S)-1-(cyclohexylcarbamoyl…

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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)	2.80	8.43	-13.22	1	4	0	49	314.429	5	↓ MOL2 SDF SMILES Flexibase

36534988

Analogs

36534989
36534990
36534987

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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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)	2.80	8.92	-10.57	1	4	0	49	314.429	5	↓ MOL2 SDF SMILES Flexibase

36534989

Analogs

36534990
36534987
36534988

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide N-[(Z,1R)-1-(cyclohexylcarbamoyl…

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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)	2.80	8.39	-12.02	1	4	0	49	314.429	5	↓ MOL2 SDF SMILES Flexibase

36534990

Analogs

36534987
36534988
36534989

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide N-[(E,1R)-1-(cyclohexylcarbamoyl…

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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)	2.80	8.82	-10.57	1	4	0	49	314.429	5	↓ MOL2 SDF SMILES Flexibase

36535003

Analogs

36535004
36573442
36573443
36516589
36516588

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclohexylcarbamoyl)hexyl]-N-methyl-benzamide N-[(1S)-1-(cyclohexylcarbamoyl)h…

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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)	4.35	10.61	-11.6	1	4	0	49	344.499	8	↓ MOL2 SDF SMILES Flexibase

36535004

Analogs

36573442
36573443
36516589
36535003
36516588

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclohexylcarbamoyl)hexyl]-N-methyl-benzamide N-[(1R)-1-(cyclohexylcarbamoyl)h…

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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)	4.35	10.58	-10.36	1	4	0	49	344.499	8	↓ MOL2 SDF SMILES Flexibase

36537607

Analogs

36537608

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-3-nitro-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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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)	4.03	11.18	-12.65	1	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

36537608

Analogs

36537607

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1R)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-3-nitro-benzamide N-[(E,1R)-1-(cyclohexylcarbamoyl…

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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)	4.03	11.07	-13.5	1	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

36537636

Analogs

36537637
36576160
36576161
36591746
36591747

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-N-methyl-3-nitro-benzamide N-[(1S)-1-(cyclohexylcarbamoyl)-…

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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)	3.97	10.77	-15.58	1	7	0	95	389.496	8	↓ MOL2 SDF SMILES Flexibase

36537637

Analogs

36576160
36576161
36591746
36591747
36537636

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-N-methyl-3-nitro-benzamide N-[(1R)-1-(cyclohexylcarbamoyl)-…

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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)	3.97	10.19	-11.31	1	7	0	95	389.496	8	↓ MOL2 SDF SMILES Flexibase

36537687

Analogs

36537688
36537689
36537690

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-3-nitro-benzamide N-[(Z,1S)-1-(cyclohexylcarbamoyl…

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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)	2.73	9.13	-17.69	1	7	0	95	359.426	6	↓ MOL2 SDF SMILES Flexibase

36537688

Analogs

36537689
36537690
36537687

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-3-nitro-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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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)	2.73	9.64	-12.88	1	7	0	95	359.426	6	↓ MOL2 SDF SMILES Flexibase

36537689

Analogs

36537690
36537687
36537688

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-3-nitro-benzamide N-[(Z,1R)-1-(cyclohexylcarbamoyl…

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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)	2.73	9.08	-17.11	1	7	0	95	359.426	6	↓ MOL2 SDF SMILES Flexibase

36537690

Analogs

36537687
36537688
36537689

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-3-nitro-benzamide N-[(E,1R)-1-(cyclohexylcarbamoyl…

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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)	2.73	9.52	-13.8	1	7	0	95	359.426	6	↓ MOL2 SDF SMILES Flexibase

36537704

Analogs

36537705
36576244
36576245
36591808
36591809

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclohexylcarbamoyl)hexyl]-N-methyl-3-nitro-benzamide N-[(1S)-1-(cyclohexylcarbamoyl)h…

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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)	4.29	11.32	-17.19	1	7	0	95	389.496	9	↓ MOL2 SDF SMILES Flexibase

36537705

Analogs

36576244
36576245
36591808
36591809
36537704

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclohexylcarbamoyl)hexyl]-N-methyl-3-nitro-benzamide N-[(1R)-1-(cyclohexylcarbamoyl)h…

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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)	4.29	11.28	-13.82	1	7	0	95	389.496	9	↓ MOL2 SDF SMILES Flexibase

36538842

Analogs

36538843

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(E,1S)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-benzamide 2-chloro-N-[(E,1S)-1-(cyclohexyl…

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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)	4.73	11.01	-10.76	1	4	0	49	376.928	7	↓ MOL2 SDF SMILES Flexibase

36538843

Analogs

36538842

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(E,1R)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-benzamide 2-chloro-N-[(E,1R)-1-(cyclohexyl…

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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)	4.73	10.87	-10.84	1	4	0	49	376.928	7	↓ MOL2 SDF SMILES Flexibase

36538873

Analogs

36538874
36577491
36577492
36521573
36521574

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-N-methyl-benzamide 2-chloro-N-[(1S)-1-(cyclohexylca…

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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)	4.66	10.63	-11.52	1	4	0	49	378.944	7	↓ MOL2 SDF SMILES Flexibase

36538874

Analogs

36577491
36577492
36521573
36521574
36538873

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-N-methyl-benzamide 2-chloro-N-[(1R)-1-(cyclohexylca…

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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)	4.66	10.02	-8.38	1	4	0	49	378.944	7	↓ MOL2 SDF SMILES Flexibase

36538923

Analogs

36538924
36538925
36538926

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(Z,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide 2-chloro-N-[(Z,1S)-1-(cyclohexyl…

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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)	3.43	8.95	-14.04	1	4	0	49	348.874	5	↓ MOL2 SDF SMILES Flexibase

36538924

Analogs

36538925
36538926
36538923

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(E,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide 2-chloro-N-[(E,1S)-1-(cyclohexyl…

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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)	3.43	9.46	-10.94	1	4	0	49	348.874	5	↓ MOL2 SDF SMILES Flexibase

36538925

Analogs

36538926
36538923
36538924

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(Z,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide 2-chloro-N-[(Z,1R)-1-(cyclohexyl…

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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)	3.43	8.92	-13.13	1	4	0	49	348.874	5	↓ MOL2 SDF SMILES Flexibase

36538926

Analogs

36538923
36538924
36538925

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(E,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-N-methyl-benzamide 2-chloro-N-[(E,1R)-1-(cyclohexyl…

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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)	3.43	9.32	-11.14	1	4	0	49	348.874	5	↓ MOL2 SDF SMILES Flexibase

36538939

Analogs

36538940
36577555
36577556
36492260
36492261

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-(cyclohexylcarbamoyl)hexyl]-N-methyl-benzamide 2-chloro-N-[(1S)-1-(cyclohexylca…

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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)	4.98	11.1	-13.14	1	4	0	49	378.944	8	↓ MOL2 SDF SMILES Flexibase

36538940

Analogs

36577555
36577556
36521635
36521636
36538939

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-1-(cyclohexylcarbamoyl)hexyl]-N-methyl-benzamide 2-chloro-N-[(1R)-1-(cyclohexylca…

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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)	4.98	11.08	-10.96	1	4	0	49	378.944	8	↓ MOL2 SDF SMILES Flexibase

36539145

Analogs

36539146

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)hex-2-enyl]-4-fluoro-N-methyl-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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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)	4.26	10.54	-8.97	1	4	0	49	360.473	7	↓ MOL2 SDF SMILES Flexibase

36539146

Analogs

36539145

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1R)-1-(cyclohexylcarbamoyl)hex-2-enyl]-4-fluoro-N-methyl-benzamide N-[(E,1R)-1-(cyclohexylcarbamoyl…

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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)	4.26	10.43	-8.89	1	4	0	49	360.473	7	↓ MOL2 SDF SMILES Flexibase

36539173

Analogs

36539174
36577775
36577776
36593305
36593307

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-4-fluoro-N-methyl-benzamide N-[(1S)-1-(cyclohexylcarbamoyl)-…

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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)	4.19	10.13	-9.05	1	4	0	49	362.489	7	↓ MOL2 SDF SMILES Flexibase

36539174

Analogs

36577775
36577776
36593305
36593307
36539173

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-4-fluoro-N-methyl-benzamide N-[(1R)-1-(cyclohexylcarbamoyl)-…

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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)	4.19	9.55	-6.7	1	4	0	49	362.489	7	↓ MOL2 SDF SMILES Flexibase

36539225

Analogs

36539226
36539227
36539228

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-4-fluoro-N-methyl-benzamide N-[(Z,1S)-1-(cyclohexylcarbamoyl…

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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	8.51	-11.88	1	4	0	49	332.419	5	↓ MOL2 SDF SMILES Flexibase

36539226

Analogs

36539227
36539228
36539225

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-4-fluoro-N-methyl-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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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	8.99	-9.17	1	4	0	49	332.419	5	↓ MOL2 SDF SMILES Flexibase

36539227

Analogs

36539228
36539226
36539225

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-4-fluoro-N-methyl-benzamide N-[(Z,1R)-1-(cyclohexylcarbamoyl…

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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	8.46	-10.78	1	4	0	49	332.419	5	↓ MOL2 SDF SMILES Flexibase

36539228

Analogs

36539226
36539227
36539225

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-4-fluoro-N-methyl-benzamide N-[(E,1R)-1-(cyclohexylcarbamoyl…

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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	8.89	-9.12	1	4	0	49	332.419	5	↓ MOL2 SDF SMILES Flexibase

36539241

Analogs

36539242
36577839
36577840
36521891
36521892

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclohexylcarbamoyl)hexyl]-4-fluoro-N-methyl-benzamide N-[(1S)-1-(cyclohexylcarbamoyl)h…

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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)	4.51	10.68	-10.54	1	4	0	49	362.489	8	↓ MOL2 SDF SMILES Flexibase

36539242

Analogs

36577839
36577840
36539241
36521891
36521892

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclohexylcarbamoyl)hexyl]-4-fluoro-N-methyl-benzamide N-[(1R)-1-(cyclohexylcarbamoyl)h…

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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)	4.51	10.65	-9.09	1	4	0	49	362.489	8	↓ MOL2 SDF SMILES Flexibase

36539441

Analogs

36539442

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E,1S)-1-(cyclohexylcarbamoyl)hex-2-enyl]-N-methyl-4-nitro-benzamide N-[(E,1S)-1-(cyclohexylcarbamoyl…

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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)	4.06	11.18	-10.55	1	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27447
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 = 27447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27447&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": "27447"        

    });
</script>

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