ZINC 12

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)	1.17	4.78	-52.46	4	4	1	70	272.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.37	-8.68	3	4	0	68	271.364	3	↓ MOL2 SDF SMILES Flexibase

49629609

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-(cyclohexylmethyl)-N-methyl-pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-(cycloh…

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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)	0.94	6.28	-58.46	3	4	1	61	286.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	5.87	-9.05	2	4	0	59	285.391	3	↓ MOL2 SDF SMILES Flexibase

36538388

Analogs

36538389
36592474
36592475

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Popular Name: N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-pyridine-3-carboxamide 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)	2.24	7.86	-9.58	1	5	0	62	331.46	5	↓ MOL2 SDF SMILES Flexibase

36538389

Analogs

36592474
36592475
36538388

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-pyridine-3-carboxamide 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)	2.24	8.23	-10.96	1	5	0	62	331.46	5	↓ MOL2 SDF SMILES Flexibase

36538394

Analogs

36538395
36538396
36538397
36592482
39230350

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Popular Name: N-[(1R)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-pyridine-3-carboxamide 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)	3.83	11.12	-8.67	1	5	0	62	387.568	7	↓ MOL2 SDF SMILES Flexibase

36538395

Analogs

36538396
36538397
36592482
39230350
36538392

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Popular Name: N-[(1S)-1-cyclohexyl-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-pyridine-3-carboxamide 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)	3.83	11.2	-10.28	1	5	0	62	387.568	7	↓ MOL2 SDF SMILES Flexibase

36538396

Analogs

36538397
36538392
36538393
36538394
36538395

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-pyridine-3-carboxamide 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)	2.49	8.15	-9.85	1	5	0	62	331.46	7	↓ MOL2 SDF SMILES Flexibase

36538397

Analogs

36538396
36538392
36538393
36538394
36538395

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-methyl-pyridine-3-carboxamide 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)	2.49	8.5	-11.45	1	5	0	62	331.46	7	↓ MOL2 SDF SMILES Flexibase

23020561

Analogs

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Popular Name: 5-bromo-N-(cyclohexylmethyl)pyridine-3-carboxamide 5-bromo-N-(cyclohexylmethyl)pyri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	5.83	-8.15	1	3	0	42	297.196	3	↓ MOL2 SDF SMILES Flexibase

23020590

Analogs

37983897

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Popular Name: 5,6-dichloro-N-(cyclohexylmethyl)pyridine-3-carboxamide 5,6-dichloro-N-(cyclohexylmethyl…

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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)	3.81	6.1	-8.07	1	3	0	42	287.19	3	↓ MOL2 SDF SMILES Flexibase

61444559

Analogs

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Popular Name: N-[(R)-cyano(cyclohexyl)methyl]-2-methoxy-pyridine-3-carboxamide 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)	2.30	5.15	-16.53	1	5	0	75	273.336	4	↓ MOL2 SDF SMILES Flexibase

61444564

Analogs

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Popular Name: N-[(S)-cyano(cyclohexyl)methyl]-2-methoxy-pyridine-3-carboxamide 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)	2.30	5.43	-15.68	1	5	0	75	273.336	4	↓ MOL2 SDF SMILES Flexibase

61444670

Analogs

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Popular Name: N-[(1S)-2-amino-1-cyclohexyl-2-thioxo-ethyl]-2-methoxy-pyridine-3-carboxamide N-[(1S)-2-amino-1-cyclohexyl-2-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	4.69	-16.53	3	5	0	77	307.419	5	↓ MOL2 SDF SMILES Flexibase

61444674

Analogs

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Popular Name: N-[(1R)-2-amino-1-cyclohexyl-2-thioxo-ethyl]-2-methoxy-pyridine-3-carboxamide N-[(1R)-2-amino-1-cyclohexyl-2-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	4.56	-16.7	3	5	0	77	307.419	5	↓ MOL2 SDF SMILES Flexibase

52341690

Analogs

8277074
8277079
8277083

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Popular Name: 6-chloro-N-[(1S)-1-cyclohexylethyl]pyridine-3-carboxamide 6-chloro-N-[(1S)-1-cyclohexyleth…

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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)	3.53	6.16	-6.53	1	3	0	42	266.772	3	↓ MOL2 SDF SMILES Flexibase

52341692

Analogs

8277074
8277079
8277083

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Popular Name: 6-chloro-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide 6-chloro-N-[(1R)-1-cyclohexyleth…

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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)	3.53	6.45	-6.8	1	3	0	42	266.772	3	↓ MOL2 SDF SMILES Flexibase

52341698

Analogs

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Popular Name: 5,6-dichloro-N-[(1S)-1-cyclohexylethyl]pyridine-3-carboxamide 5,6-dichloro-N-[(1S)-1-cyclohexy…

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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)	4.14	6.63	-6.28	1	3	0	42	301.217	3	↓ MOL2 SDF SMILES Flexibase

52341699

Analogs

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Popular Name: 5,6-dichloro-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide 5,6-dichloro-N-[(1R)-1-cyclohexy…

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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)	4.14	6.92	-6.6	1	3	0	42	301.217	3	↓ MOL2 SDF SMILES Flexibase

52341773

Analogs

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Popular Name: 5-bromo-2-chloro-N-[(1S)-1-cyclohexylethyl]pyridine-3-carboxamide 5-bromo-2-chloro-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)	4.43	6.79	-7.13	1	3	0	42	345.668	3	↓ MOL2 SDF SMILES Flexibase

52341775

Analogs

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Popular Name: 5-bromo-2-chloro-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide 5-bromo-2-chloro-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)	4.43	7.08	-7.48	1	3	0	42	345.668	3	↓ MOL2 SDF SMILES Flexibase

52341811

Analogs

8277074
8277079
8277083

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Popular Name: 6-chloro-N-[(1S)-1-cyclohexylpropyl]pyridine-3-carboxamide 6-chloro-N-[(1S)-1-cyclohexylpro…

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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	7.06	-6.3	1	3	0	42	280.799	4	↓ MOL2 SDF SMILES Flexibase

52341813

Analogs

8277074
8277079
8277083

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R)-1-cyclohexylpropyl]pyridine-3-carboxamide 6-chloro-N-[(1R)-1-cyclohexylpro…

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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	7.17	-5.85	1	3	0	42	280.799	4	↓ MOL2 SDF SMILES Flexibase

52341842

Analogs

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Popular Name: 5-bromo-2-chloro-N-[(1S)-1-cyclohexylpropyl]pyridine-3-carboxamide 5-bromo-2-chloro-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)	4.97	7.68	-7.02	1	3	0	42	359.695	4	↓ MOL2 SDF SMILES Flexibase

52341844

Analogs

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Popular Name: 5-bromo-2-chloro-N-[(1R)-1-cyclohexylpropyl]pyridine-3-carboxamide 5-bromo-2-chloro-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)	4.97	7.8	-6.54	1	3	0	42	359.695	4	↓ MOL2 SDF SMILES Flexibase

52343521

Analogs

42251210
42251215
42251220
42251225

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Popular Name: 5-bromo-N-[(1S)-1-cyclohexylethyl]pyridine-3-carboxamide 5-bromo-N-[(1S)-1-cyclohexylethy…

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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	6.35	-6.47	1	3	0	42	311.223	3	↓ MOL2 SDF SMILES Flexibase

52343523

Analogs

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Popular Name: 5-bromo-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide 5-bromo-N-[(1R)-1-cyclohexylethy…

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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	6.64	-6.76	1	3	0	42	311.223	3	↓ MOL2 SDF SMILES Flexibase

52343557

Analogs

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Popular Name: 5-bromo-N-[(1S)-1-cyclohexylpropyl]pyridine-3-carboxamide 5-bromo-N-[(1S)-1-cyclohexylprop…

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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)	4.00	7.25	-6.24	1	3	0	42	325.25	4	↓ MOL2 SDF SMILES Flexibase

52343559

Analogs

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Popular Name: 5-bromo-N-[(1R)-1-cyclohexylpropyl]pyridine-3-carboxamide 5-bromo-N-[(1R)-1-cyclohexylprop…

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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)	4.00	7.36	-5.74	1	3	0	42	325.25	4	↓ MOL2 SDF SMILES Flexibase

52344607

Analogs

42431572
42431573
42431574
42431575

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Popular Name: 5-[[(1S)-1-cyclohexylethyl]carbamoyl]pyridine-2-carboxylic 5-[[(1S)-1-cyclohexylethyl]carba…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	6.31	-47.92	1	5	-1	82	275.328	4	↓ MOL2 SDF SMILES Flexibase

52344608

Analogs

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Popular Name: 5-[[(1R)-1-cyclohexylethyl]carbamoyl]pyridine-2-carboxylic 5-[[(1R)-1-cyclohexylethyl]carba…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	6.59	-48.32	1	5	-1	82	275.328	4	↓ MOL2 SDF SMILES Flexibase

52344629

Analogs

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Popular Name: 5-[[(1S)-1-cyclohexylpropyl]carbamoyl]pyridine-2-carboxylic 5-[[(1S)-1-cyclohexylpropyl]carb…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.2	-48.23	1	5	-1	82	289.355	5	↓ MOL2 SDF SMILES Flexibase

52344630

Analogs

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Popular Name: 5-[[(1R)-1-cyclohexylpropyl]carbamoyl]pyridine-2-carboxylic 5-[[(1R)-1-cyclohexylpropyl]carb…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.31	-47.88	1	5	-1	82	289.355	5	↓ MOL2 SDF SMILES Flexibase

52344701

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(1S)-1-cyclohexylethyl]-5-(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)	2.06	4.55	-10.65	2	4	0	62	286.375	3	↓ MOL2 SDF SMILES Flexibase

52344702

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[(1R)-1-cyclohexylethyl]-5-(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)	2.06	4.84	-11.45	2	4	0	62	286.375	3	↓ MOL2 SDF SMILES Flexibase

52344713

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1S)-1-cyclohexylethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1S)-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)	1.50	5.25	-52.77	4	4	1	70	286.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.85	-8.53	3	4	0	68	285.391	3	↓ MOL2 SDF SMILES Flexibase

52344714

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1R)-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)	1.50	5.55	-51.73	4	4	1	70	286.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.14	-9.44	3	4	0	68	285.391	3	↓ MOL2 SDF SMILES Flexibase

52344957

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-2-(ethylamino)pyridine-3-carboxamide N-[(1S)-1-cyclohexylethyl]-2-(et…

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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	6.9	-8.06	2	4	0	54	275.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.26	-33.78	3	4	1	55	276.404	5	↓ MOL2 SDF SMILES Flexibase

52344958

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-2-(ethylamino)pyridine-3-carboxamide N-[(1R)-1-cyclohexylethyl]-2-(et…

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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	7.19	-8.29	2	4	0	54	275.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.55	-33.88	3	4	1	55	276.404	5	↓ MOL2 SDF SMILES Flexibase

52344959

Analogs

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Popular Name: 5-bromo-N-[(1S)-1-cyclohexylethyl]-2-(methylamino)pyridine-3-carboxamide 5-bromo-N-[(1S)-1-cyclohexylethy…

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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)	3.61	6.67	-5.32	2	4	0	54	340.265	4	↓ MOL2 SDF SMILES Flexibase

52344960

Analogs

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Popular Name: 5-bromo-N-[(1R)-1-cyclohexylethyl]-2-(methylamino)pyridine-3-carboxamide 5-bromo-N-[(1R)-1-cyclohexylethy…

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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)	3.61	6.96	-5.58	2	4	0	54	340.265	4	↓ MOL2 SDF SMILES Flexibase

52344989

Analogs

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Popular Name: 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-(ethylamino)pyridine-3-carboxamide 5-chloro-N-[(1S)-1-cyclohexyleth…

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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)	3.69	7.08	-7.22	2	4	0	54	309.841	5	↓ MOL2 SDF SMILES Flexibase

52344990

Analogs

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Popular Name: 5-chloro-N-[(1R)-1-cyclohexylethyl]-6-(ethylamino)pyridine-3-carboxamide 5-chloro-N-[(1R)-1-cyclohexyleth…

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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)	3.69	7.37	-7.58	2	4	0	54	309.841	5	↓ MOL2 SDF SMILES Flexibase

52344995

Analogs

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Popular Name: 2-amino-5-bromo-N-[(1S)-1-cyclohexylethyl]pyridine-3-carboxamide 2-amino-5-bromo-N-[(1S)-1-cycloh…

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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)	3.24	5.48	-4.97	3	4	0	68	326.238	3	↓ MOL2 SDF SMILES Flexibase

52344996

Analogs

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Popular Name: 2-amino-5-bromo-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide 2-amino-5-bromo-N-[(1R)-1-cycloh…

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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)	3.24	5.77	-5.22	3	4	0	68	326.238	3	↓ MOL2 SDF SMILES Flexibase

52345005

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-6-(methylamino)pyridine-3-carboxamide N-[(1S)-1-cyclohexylethyl]-6-(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)	2.71	5.4	-8.19	2	4	0	54	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	5.88	-33.58	3	4	1	55	262.377	4	↓ MOL2 SDF SMILES Flexibase

52345006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylethyl]-6-(methylamino)pyridine-3-carboxamide N-[(1R)-1-cyclohexylethyl]-6-(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)	2.71	5.69	-8.42	2	4	0	54	261.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	6.17	-33.7	3	4	1	55	262.377	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2956
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 = 2956 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2956&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": "2956"        

    });
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