ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52943610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-cyano(cyclohexyl)methyl]-2-methoxy-5-methyl-benzamide N-[(R)-cyano(cyclohexyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	8.4	-14.03	1	4	0	62	286.375	4	↓ MOL2 SDF SMILES Flexibase

52943611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-cyano(cyclohexyl)methyl]-2-methoxy-5-methyl-benzamide N-[(S)-cyano(cyclohexyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	8.68	-13.17	1	4	0	62	286.375	4	↓ MOL2 SDF SMILES Flexibase

36147060

Analogs

16023740
16023741

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-(cyclohexylmethyl)-3-(dimethylsulfamoyl)benzamide 4-bromo-N-(cyclohexylmethyl)-3-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	5.97	-13.45	1	5	0	66	403.342	5	↓ MOL2 SDF SMILES Flexibase

36147063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclohexylmethyl)-4-(methylsulfonylmethyl)benzamide N-(cyclohexylmethyl)-4-(methylsu…

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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)	2.79	5.25	-18.93	1	4	0	63	309.431	5	↓ MOL2 SDF SMILES Flexibase

36147074

Analogs

46710838
2086310
2086309

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(cyclohexylmethyl)-2-nitro-benzamide 4-chloro-N-(cyclohexylmethyl)-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)	3.98	9.25	-14.87	1	5	0	75	296.754	4	↓ MOL2 SDF SMILES Flexibase

36147077

Analogs

43413275

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclohexylmethyl)-4-iodo-benzamide N-(cyclohexylmethyl)-4-iodo-benz…

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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)	4.50	8.13	-6.4	1	2	0	29	343.208	3	↓ MOL2 SDF SMILES Flexibase

20899921

Analogs

29431245
29431246
36147183
5199502
5199504

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclohexylmethyl)-2-dimethylamino-5-nitro-benzamide N-(cyclohexylmethyl)-2-dimethyla…

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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)	3.41	9.35	-6.82	1	6	0	78	305.378	5	↓ MOL2 SDF SMILES Flexibase

36534761

Analogs

36534762
36588762
36588763

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-benzamide N-[(1R)-2-(tert-butylamino)-1-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)	3.47	9.65	-8.77	1	4	0	49	330.472	5	↓ MOL2 SDF SMILES Flexibase

36534762

Analogs

36588762
36588763
36534761

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-benzamide N-[(1S)-2-(tert-butylamino)-1-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)	3.47	9.98	-9.62	1	4	0	49	330.472	5	↓ MOL2 SDF SMILES Flexibase

36534767

Analogs

36534768
36534769
36534770
36588766
36588767

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-benzamide N-[(1R)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.07	12.89	-7.87	1	4	0	49	386.58	7	↓ MOL2 SDF SMILES Flexibase

36534768

Analogs

36534769
36534770
36588770
36534765
36534766

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-benzamide N-[(1S)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.07	12.97	-8.91	1	4	0	49	386.58	7	↓ MOL2 SDF SMILES Flexibase

36534769

Analogs

36534770
36534765
36534766
36534767
36534768

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-benzamide N-[(1R)-2-(butylamino)-1-cyclohe…

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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)	3.72	9.91	-9.1	1	4	0	49	330.472	7	↓ MOL2 SDF SMILES Flexibase

36534770

Analogs

36534769
36534765
36534766
36534767
36534768

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-benzamide N-[(1S)-2-(butylamino)-1-cyclohe…

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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)	3.72	10.26	-9.97	1	4	0	49	330.472	7	↓ MOL2 SDF SMILES Flexibase

36537472

Analogs

36537473
36537476
36537477
36537478
36537479

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1R)-2-(tert-butylamino)-1-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)	3.41	10.35	-12.46	1	7	0	95	375.469	6	↓ MOL2 SDF SMILES Flexibase

36537473

Analogs

36537476
36537477
36537478
36537479
36591610

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1S)-2-(tert-butylamino)-1-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)	3.41	10.69	-14.97	1	7	0	95	375.469	6	↓ MOL2 SDF SMILES Flexibase

36537478

Analogs

36537479
36537480
36537481
36591616
36537472

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-3-nitro-benzamide N-[(1R)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.00	13.59	-11.56	1	7	0	95	431.577	8	↓ MOL2 SDF SMILES Flexibase

36537479

Analogs

36537480
36537481
36591616
36537472
36537473

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-3-nitro-benzamide N-[(1S)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.00	13.67	-14.1	1	7	0	95	431.577	8	↓ MOL2 SDF SMILES Flexibase

36537480

Analogs

36537481
36537476
36537477
36537478
36537479

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1R)-2-(butylamino)-1-cyclohe…

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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	10.62	-12.75	1	7	0	95	375.469	8	↓ MOL2 SDF SMILES Flexibase

36537481

Analogs

36537480
36537476
36537477
36537478
36537479

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1S)-2-(butylamino)-1-cyclohe…

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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	10.96	-15.39	1	7	0	95	375.469	8	↓ MOL2 SDF SMILES Flexibase

36538706

Analogs

36538707
36538710
36538711
36538712
36521451

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1R)-2-(tert-butylamino)-1-cy…

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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)	4.10	10.18	-9.23	1	4	0	49	364.917	5	↓ MOL2 SDF SMILES Flexibase

36538707

Analogs

36538710
36538711
36538712
36538706
36521451

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1S)-2-(tert-butylamino)-1-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)	4.10	10.42	-10.65	1	4	0	49	364.917	5	↓ MOL2 SDF SMILES Flexibase

36538712

Analogs

36538713
36538714
36538715
36577329
36577330

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-benzamide 2-chloro-N-[(1R)-1-cyclohexyl-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)	5.70	13.37	-8.53	1	4	0	49	421.025	7	↓ MOL2 SDF SMILES Flexibase

36538713

Analogs

36577329
36577330
36577333
36577334
36577335

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-benzamide 2-chloro-N-[(1S)-1-cyclohexyl-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)	5.70	13.52	-10.21	1	4	0	49	421.025	7	↓ MOL2 SDF SMILES Flexibase

36538714

Analogs

36538715
36521451
36521452
36521453
36521454

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1R)-2-(butylamino)-1-cyclohe…

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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	10.43	-9.59	1	4	0	49	364.917	7	↓ MOL2 SDF SMILES Flexibase

36538715

Analogs

36538714
36521451
36521452
36521453
36521454

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1S)-2-(butylamino)-1-cyclohe…

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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	10.68	-11.05	1	4	0	49	364.917	7	↓ MOL2 SDF SMILES Flexibase

36539008

Analogs

36539009
36593094
36593095

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1R)-2-(tert-butylamino)-1-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)	3.64	9.71	-7.57	1	4	0	49	348.462	5	↓ MOL2 SDF SMILES Flexibase

36539009

Analogs

36593094
36593095
36539008

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1S)-2-(tert-butylamino)-1-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)	3.64	10.05	-8.61	1	4	0	49	348.462	5	↓ MOL2 SDF SMILES Flexibase

36539015

Analogs

36539016
36539017
36539018
36593106
36539012

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-4-fluoro-N-methyl-benzamide N-[(1R)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.23	12.95	-6.65	1	4	0	49	404.57	7	↓ MOL2 SDF SMILES Flexibase

36539016

Analogs

36539017
36539018
36593106
36539012
36539013

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-4-fluoro-N-methyl-benzamide N-[(1S)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.23	13.04	-7.86	1	4	0	49	404.57	7	↓ MOL2 SDF SMILES Flexibase

36539017

Analogs

36539018
36539012
36539013
36539015
36539016

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1R)-2-(butylamino)-1-cyclohe…

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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)	3.89	9.98	-7.9	1	4	0	49	348.462	7	↓ MOL2 SDF SMILES Flexibase

36539018

Analogs

36539017
36539012
36539013
36539015
36539016

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1S)-2-(butylamino)-1-cyclohe…

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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)	3.89	10.33	-8.98	1	4	0	49	348.462	7	↓ MOL2 SDF SMILES Flexibase

36539307

Analogs

36539308
36593459
36593460

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Popular Name: N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1R)-2-(tert-butylamino)-1-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)	3.43	10.36	-9.09	1	7	0	95	375.469	6	↓ MOL2 SDF SMILES Flexibase

36539308

Analogs

36593459
36593460
36539307

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Popular Name: N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1S)-2-(tert-butylamino)-1-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)	3.43	10.7	-10.34	1	7	0	95	375.469	6	↓ MOL2 SDF SMILES Flexibase

36539313

Analogs

36539314
36539315
36539316
36593469
36539311

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Popular Name: N-[(1R)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-4-nitro-benzamide N-[(1R)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.03	13.6	-8.31	1	7	0	95	431.577	8	↓ MOL2 SDF SMILES Flexibase

36539314

Analogs

36539315
36539316
36593469
36539311
36539312

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Popular Name: N-[(1S)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-4-nitro-benzamide N-[(1S)-1-cyclohexyl-2-oxo-2-(1,…

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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)	5.03	13.68	-9.6	1	7	0	95	431.577	8	↓ MOL2 SDF SMILES Flexibase

36539315

Analogs

36539316
36539311
36539312
36539313
36539314

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1R)-2-(butylamino)-1-cyclohe…

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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)	3.68	10.63	-9.54	1	7	0	95	375.469	8	↓ MOL2 SDF SMILES Flexibase

36539316

Analogs

36539315
36539311
36539312
36539313
36539314

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1S)-2-(butylamino)-1-cyclohe…

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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)	3.68	10.97	-10.74	1	7	0	95	375.469	8	↓ MOL2 SDF SMILES Flexibase

53662047

Analogs

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Popular Name: 3-(2-aminoethyl)-N-(cyclohexylmethyl)benzamide 3-(2-aminoethyl)-N-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	5.84	-48.82	4	3	1	57	261.389	5	↓ MOL2 SDF SMILES Flexibase

53662467

Analogs

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Popular Name: 3-(2-aminoethyl)-N-(cyclohexylmethyl)-N-methyl-benzamide 3-(2-aminoethyl)-N-(cyclohexylme…

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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)	2.15	7.35	-48.96	3	3	1	48	275.416	5	↓ MOL2 SDF SMILES Flexibase

53662811

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]benzamide 3-(2-aminoethyl)-N-[[(1S,2R)-2-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)	2.62	6.06	-48.7	4	3	1	57	275.416	5	↓ MOL2 SDF SMILES Flexibase

53662814

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[[(1S,2S)-2-methylcyclohexyl]methyl]benzamide 3-(2-aminoethyl)-N-[[(1S,2S)-2-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)	2.62	6.29	-48.72	4	3	1	57	275.416	5	↓ MOL2 SDF SMILES Flexibase

53662816

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[[(1R,2R)-2-methylcyclohexyl]methyl]benzamide 3-(2-aminoethyl)-N-[[(1R,2R)-2-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)	2.62	6.29	-48.68	4	3	1	57	275.416	5	↓ MOL2 SDF SMILES Flexibase

53662818

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[[(1R,2S)-2-methylcyclohexyl]methyl]benzamide 3-(2-aminoethyl)-N-[[(1R,2S)-2-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)	2.62	6.06	-48.71	4	3	1	57	275.416	5	↓ MOL2 SDF SMILES Flexibase

53662922

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(4-ethylcyclohexyl)methyl]benzamide 3-(2-aminoethyl)-N-[(4-ethylcycl…

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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	7.1	-48.76	4	3	1	57	289.443	6	↓ MOL2 SDF SMILES Flexibase

53663144

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(1S)-1-cyclohexylethyl]benzamide 3-(2-aminoethyl)-N-[(1S)-1-cyclo…

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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)	2.71	6.34	-48.59	4	3	1	57	275.416	5	↓ MOL2 SDF SMILES Flexibase

53663147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1R)-1-cyclohexylethyl]benzamide 3-(2-aminoethyl)-N-[(1R)-1-cyclo…

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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)	2.71	6.61	-48.54	4	3	1	57	275.416	5	↓ MOL2 SDF SMILES Flexibase

53663148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1S)-1-cyclohexylpropyl]benzamide 3-(2-aminoethyl)-N-[(1S)-1-cyclo…

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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)	3.25	7.22	-47.66	4	3	1	57	289.443	6	↓ MOL2 SDF SMILES Flexibase

53663151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1R)-1-cyclohexylpropyl]benzamide 3-(2-aminoethyl)-N-[(1R)-1-cyclo…

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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)	3.25	7.35	-47.44	4	3	1	57	289.443	6	↓ MOL2 SDF SMILES Flexibase

54414693

Analogs

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Popular Name: 3-amino-N-(cyclohexylmethyl)-4-nitro-benzamide 3-amino-N-(cyclohexylmethyl)-4-n…

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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)	2.79	5.81	-9.02	3	6	0	101	277.324	4	↓ MOL2 SDF SMILES Flexibase

54414694

Analogs

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Popular Name: N-(cyclohexylmethyl)-3-(methylamino)-4-nitro-benzamide N-(cyclohexylmethyl)-3-(methylam…

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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)	3.16	6.76	-9.06	2	6	0	87	291.351	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37577
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 = 37577 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "37577"        

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