ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

605

Analogs

1684590

Draw Identity 99% 90% 80% 70%

Popular Name: LS-96450; N-(alpha-Methylphenethyl)nicotinamide phosphate (1:2); Nicotinamide, N-(alpha-methylphenethyl)-, phosphate (1:2); Phenatin; Phenatine diphosphate LS-96450; N-(alpha-Methylpheneth…

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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)	2.03	-0.15	-9.66	1	3	0	41	240.306	4	↓ MOL2 SDF SMILES Flexibase

49628308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-phenethyl-pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-phene…

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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)	1.25	4.42	-13.3	2	4	0	62	280.327	4	↓ MOL2 SDF SMILES Flexibase

49629325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-phenethyl-pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-pheneth…

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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)	0.68	5.13	-54.28	4	4	1	70	280.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.73	-11.35	3	4	0	68	279.343	4	↓ MOL2 SDF SMILES Flexibase

32473246

Analogs

15534139
15534141

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-2-phenyl-propyl)-2-methylsulfanyl-pyridine-3-carboxamide N-(2-methyl-2-phenyl-propyl)-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)	3.56	7.95	-13.49	1	3	0	42	300.427	5	↓ MOL2 SDF SMILES Flexibase

32474262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-2-phenyl-propyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide N-(2-methyl-2-phenyl-propyl)-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)	4.48	9.23	-14.08	1	3	0	42	368.424	7	↓ MOL2 SDF SMILES Flexibase

62034006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-bromo-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]pyridine-3-carboxamide 2-amino-5-bromo-N-[(1S)-2-(4-flu…

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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)	2.92	6.43	-9.14	3	4	0	68	352.207	4	↓ MOL2 SDF SMILES Flexibase

62034007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-bromo-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]pyridine-3-carboxamide 2-amino-5-bromo-N-[(1R)-2-(4-flu…

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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)	2.92	6.42	-9.21	3	4	0	68	352.207	4	↓ MOL2 SDF SMILES Flexibase

62034015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-6-(methylamino)pyridine-3-carboxamide N-[(1S)-2-(4-fluorophenyl)-1-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.37	-12.1	2	4	0	54	287.338	5	↓ MOL2 SDF SMILES Flexibase

62034016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-6-(methylamino)pyridine-3-carboxamide N-[(1R)-2-(4-fluorophenyl)-1-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.36	-12.09	2	4	0	54	287.338	5	↓ MOL2 SDF SMILES Flexibase

62034037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]pyridine-3-carboxamide 6-amino-N-[(1S)-2-(4-fluoropheny…

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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)	2.02	5.45	-12.22	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase

62034038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]pyridine-3-carboxamide 6-amino-N-[(1R)-2-(4-fluoropheny…

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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)	2.02	5.44	-12.2	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase

62034220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-6-hydrazino-pyridine-3-carboxamide N-[(1S)-2-(4-fluorophenyl)-1-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	5.35	-12.86	4	5	0	80	288.326	5	↓ MOL2 SDF SMILES Flexibase

62034221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-6-hydrazino-pyridine-3-carboxamide N-[(1R)-2-(4-fluorophenyl)-1-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	5.34	-12.99	4	5	0	80	288.326	5	↓ MOL2 SDF SMILES Flexibase

35366977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-aminophenyl)-2-hydroxy-ethyl]-5-bromo-pyridine-3-carboxamide N-[(2S)-2-(4-aminophenyl)-2-hydr…

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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)	0.74	0.94	-9.2	4	5	0	88	336.189	4	↓ MOL2 SDF SMILES Flexibase

35366978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-aminophenyl)-2-hydroxy-ethyl]-5-bromo-pyridine-3-carboxamide N-[(2R)-2-(4-aminophenyl)-2-hydr…

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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)	0.74	1.03	-9.14	4	5	0	88	336.189	4	↓ MOL2 SDF SMILES Flexibase

35367103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-aminophenyl)-2-hydroxy-ethyl]-6-methyl-pyridine-3-carboxamide N-[(2R)-2-(4-aminophenyl)-2-hydr…

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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)	-0.16	1.04	-10.11	4	5	0	88	271.32	4	↓ MOL2 SDF SMILES Flexibase

35367104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-aminophenyl)-2-hydroxy-ethyl]-6-methyl-pyridine-3-carboxamide N-[(2S)-2-(4-aminophenyl)-2-hydr…

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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)	-0.16	0.95	-10.18	4	5	0	88	271.32	4	↓ MOL2 SDF SMILES Flexibase

35367161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-aminophenyl)-2-hydroxy-ethyl]pyridine-3-carboxamide N-[(2R)-2-(4-aminophenyl)-2-hydr…

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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)	-0.22	0.43	-10.15	4	5	0	88	257.293	4	↓ MOL2 SDF SMILES Flexibase

35367162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-aminophenyl)-2-hydroxy-ethyl]pyridine-3-carboxamide N-[(2S)-2-(4-aminophenyl)-2-hydr…

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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)	-0.22	0.34	-10.22	4	5	0	88	257.293	4	↓ MOL2 SDF SMILES Flexibase

40335482

Analogs

40313594

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-methyl-N-(2-methyl-2-phenyl-propyl)pyridine-3-carboxamide 5-amino-2-methyl-N-(2-methyl-2-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	5.2	-10.41	3	4	0	68	283.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	5.61	-35.7	4	4	1	69	284.383	4	↓ MOL2 SDF SMILES Flexibase

20005400

Analogs

57829333
57829336

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dichloro-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide 5,6-dichloro-N-[2-(2-fluoropheny…

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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	6.51	-11.51	1	3	0	42	313.159	4	↓ MOL2 SDF SMILES Flexibase

36329766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-3-carboxamide N-[(2R)-2-hydroxy-2-(4-nitrophen…

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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)	0.67	3.27	-14.88	2	7	0	108	287.275	5	↓ MOL2 SDF SMILES Flexibase

36329767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-3-carboxamide N-[(2S)-2-hydroxy-2-(4-nitrophen…

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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)	0.67	3.18	-14.95	2	7	0	108	287.275	5	↓ MOL2 SDF SMILES Flexibase

36538506

Analogs

36538507
36538508
36538509
36592578
36592579

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-1-(tert-butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1S,2S)-1-(tert-butylcarbamoy…

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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)	2.55	8.84	-12.37	1	5	0	62	353.466	6	↓ MOL2 SDF SMILES Flexibase

36538507

Analogs

36538508
36538509
36592578
36592579
36592580

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-1-(tert-butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1S,2R)-1-(tert-butylcarbamoy…

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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)	2.55	9.02	-12.27	1	5	0	62	353.466	6	↓ MOL2 SDF SMILES Flexibase

36538508

Analogs

36538509
36592578
36592579
36592580
36592581

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-1-(tert-butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1R,2S)-1-(tert-butylcarbamoy…

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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)	2.55	8.97	-9.89	1	5	0	62	353.466	6	↓ MOL2 SDF SMILES Flexibase

36538509

Analogs

36592578
36592579
36592580
36592581
36538506

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-1-(tert-butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1R,2R)-1-(tert-butylcarbamoy…

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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)	2.55	8.95	-10.9	1	5	0	62	353.466	6	↓ MOL2 SDF SMILES Flexibase

36538518

Analogs

36538519
36538520
36538521
36577144
36577145

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S,2S)-2-phenyl-1-(1,1,3,3-tetramethylbutylcarbamoyl)propyl]pyridine-3-carboxamide N-methyl-N-[(1S,2S)-2-phenyl-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)	4.15	11.97	-10.76	1	5	0	62	409.574	8	↓ MOL2 SDF SMILES Flexibase

36538519

Analogs

36538520
36538521
36577144
36592590
36592591

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S,2R)-2-phenyl-1-(1,1,3,3-tetramethylbutylcarbamoyl)propyl]pyridine-3-carboxamide N-methyl-N-[(1S,2R)-2-phenyl-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)	4.15	11.38	-11.48	1	5	0	62	409.574	8	↓ MOL2 SDF SMILES Flexibase

36538520

Analogs

36538521
36577144
36592590
36592591
36592592

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R,2S)-2-phenyl-1-(1,1,3,3-tetramethylbutylcarbamoyl)propyl]pyridine-3-carboxamide N-methyl-N-[(1R,2S)-2-phenyl-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)	4.15	12.03	-9.41	1	5	0	62	409.574	8	↓ MOL2 SDF SMILES Flexibase

36538521

Analogs

36577144
36592590
36592591
36592592
36592593

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R,2R)-2-phenyl-1-(1,1,3,3-tetramethylbutylcarbamoyl)propyl]pyridine-3-carboxamide N-methyl-N-[(1R,2R)-2-phenyl-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)	4.15	11.76	-10.47	1	5	0	62	409.574	8	↓ MOL2 SDF SMILES Flexibase

36538522

Analogs

36538523
36538524
36538525
36592594
36592595

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-1-(butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1R,2S)-1-(butylcarbamoyl)-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)	2.80	9.22	-10.26	1	5	0	62	353.466	8	↓ MOL2 SDF SMILES Flexibase

36538523

Analogs

36538524
36538525
36592594
36592595
36592596

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-1-(butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1S,2S)-1-(butylcarbamoyl)-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)	2.80	9.21	-12.3	1	5	0	62	353.466	8	↓ MOL2 SDF SMILES Flexibase

36538524

Analogs

36538525
36592594
36592595
36592596
36592597

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-1-(butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1R,2R)-1-(butylcarbamoyl)-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)	2.80	8.81	-10.46	1	5	0	62	353.466	8	↓ MOL2 SDF SMILES Flexibase

36538525

Analogs

36592594
36592595
36592596
36592597
36538522

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-1-(butylcarbamoyl)-2-phenyl-propyl]-N-methyl-pyridine-3-carboxamide N-[(1S,2R)-1-(butylcarbamoyl)-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)	2.80	9.27	-12.7	1	5	0	62	353.466	8	↓ MOL2 SDF SMILES Flexibase

22681711

Analogs

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Popular Name: N-[(2R)-2-(2-chlorophenyl)-2-diethylamino-ethyl]pyridine-3-carboxamide N-[(2R)-2-(2-chlorophenyl)-2-die…

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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)	2.89	8.8	-44.28	2	4	1	46	332.855	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.26	-9.28	1	4	0	45	331.847	7	↓ MOL2 SDF SMILES Flexibase

22681714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-chlorophenyl)-2-diethylamino-ethyl]pyridine-3-carboxamide N-[(2S)-2-(2-chlorophenyl)-2-die…

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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)	2.89	9.05	-40.87	2	4	1	46	332.855	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.16	-8.49	1	4	0	45	331.847	7	↓ MOL2 SDF SMILES Flexibase

22681979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-chlorophenyl)-2-diethylamino-ethyl]-6-methyl-pyridine-3-carboxamide N-[(2R)-2-(2-chlorophenyl)-2-die…

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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)	2.94	9.41	-44.1	2	4	1	46	346.882	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.87	-9.23	1	4	0	45	345.874	7	↓ MOL2 SDF SMILES Flexibase

22681982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-chlorophenyl)-2-diethylamino-ethyl]-6-methyl-pyridine-3-carboxamide N-[(2S)-2-(2-chlorophenyl)-2-die…

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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)	2.94	9.66	-40.85	2	4	1	46	346.882	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.77	-8.51	1	4	0	45	345.874	7	↓ MOL2 SDF SMILES Flexibase

22682448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-6-methoxy-pyridine-3-carboxamide N-[(2S)-2-dimethylamino-2-(3-flu…

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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)	2.04	5.36	-49.75	2	5	1	56	318.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.26	-12.33	1	5	0	54	317.364	6	↓ MOL2 SDF SMILES Flexibase

22682452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-6-methoxy-pyridine-3-carboxamide N-[(2R)-2-dimethylamino-2-(3-flu…

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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)	2.04	5.82	-52.49	2	5	1	56	318.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.57	-10.01	1	5	0	54	317.364	6	↓ MOL2 SDF SMILES Flexibase

22684336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-6-methoxy-pyridine-3-carboxamide N-[(2S)-2-dimethylamino-2-(4-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)	2.82	7.05	-51.94	2	5	1	56	328.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.62	-8.28	1	5	0	54	327.428	7	↓ MOL2 SDF SMILES Flexibase

22684339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-6-methoxy-pyridine-3-carboxamide N-[(2R)-2-dimethylamino-2-(4-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)	2.82	7.17	-48.4	2	5	1	56	328.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.92	-9.41	1	5	0	54	327.428	7	↓ MOL2 SDF SMILES Flexibase

22700834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-6-methoxy-pyridine-3-carboxamide N-[(2R)-2-diethylamino-2-(3-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)	2.69	6.02	-46.42	2	6	1	65	358.462	9	↓ MOL2 SDF SMILES Flexibase

22700836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-6-methoxy-pyridine-3-carboxamide N-[(2S)-2-diethylamino-2-(3-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)	2.69	5.84	-44.23	2	6	1	65	358.462	9	↓ MOL2 SDF SMILES Flexibase

22752145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-diethylamino-2-phenyl-ethyl]pyridine-3-carboxamide N-[(2R)-2-diethylamino-2-phenyl-…

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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)	2.26	7.97	-43.5	2	4	1	46	298.41	7	↓ MOL2 SDF SMILES Flexibase

22752150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-diethylamino-2-phenyl-ethyl]pyridine-3-carboxamide N-[(2S)-2-diethylamino-2-phenyl-…

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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)	2.26	8.05	-41.51	2	4	1	46	298.41	7	↓ MOL2 SDF SMILES Flexibase

24567332

Analogs

39263125
39263509
39263831
39264115
16640284

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-fluorophenyl)ethyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide N-[2-(2-fluorophenyl)ethyl]-2-(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)	3.09	6.77	-18.77	1	4	0	51	342.292	7	↓ MOL2 SDF SMILES Flexibase

68872985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide 6-chloro-N-[(2R)-2-(dimethylamin…

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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)	2.58	6.45	-46.9	2	5	1	56	334.827	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	3.92	-8.64	1	5	0	54	333.819	6	↓ MOL2 SDF SMILES Flexibase

68872987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide 6-chloro-N-[(2S)-2-(dimethylamin…

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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)	2.58	6.45	-47.69	2	5	1	56	334.827	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	4.01	-8.61	1	5	0	54	333.819	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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