ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41863943

Analogs

595440

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-2-phenoxy-pyridine-3-carboxamide N-[(2-fluorophenyl)methyl]-N-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)	3.23	9.51	-21	0	4	0	42	336.366	5	↓ MOL2 SDF SMILES Flexibase

41863951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-phenoxy-pyridine-3-carboxamide N-[(4-fluorophenyl)methyl]-N-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)	3.27	9.57	-17.54	0	4	0	42	336.366	5	↓ MOL2 SDF SMILES Flexibase

41863981

Analogs

39262967
39263109

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenoxy-pyridine-3-carboxamide N-[(3,4-dimethoxyphenyl)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)	2.76	8.71	-21.23	0	6	0	61	378.428	7	↓ MOL2 SDF SMILES Flexibase

41864090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-phenoxy-pyridine-3-carboxamide N-[(3-methoxyphenyl)methyl]-N-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)	3.14	8.8	-21.21	0	5	0	52	348.402	6	↓ MOL2 SDF SMILES Flexibase

38735919

Analogs

38735922

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-nitrophenoxy)-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide 2-(3-nitrophenoxy)-N-[(1S)-1-phe…

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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	9.67	-17.85	1	7	0	97	363.373	6	↓ MOL2 SDF SMILES Flexibase

38735922

Analogs

38735919

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-nitrophenoxy)-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide 2-(3-nitrophenoxy)-N-[(1R)-1-phe…

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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	9.67	-17.65	1	7	0	97	363.373	6	↓ MOL2 SDF SMILES Flexibase

38736041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-2-(3-nitrophenoxy)pyridine-3-carboxamide N-[(3-methoxyphenyl)methyl]-2-(3…

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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)	3.30	8.14	-17.97	1	8	0	106	379.372	7	↓ MOL2 SDF SMILES Flexibase

38736062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-dimethylaminoethyl)-2-(3-nitrophenoxy)pyridine-3-carboxamide N-benzyl-N-(2-dimethylaminoethyl…

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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)	3.07	12.36	-67.27	1	8	1	93	421.477	9	↓ MOL2 SDF SMILES Flexibase

38736075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2-(3-nitrophenoxy)pyridine-3-carboxamide N-[(3-fluorophenyl)methyl]-2-(3-…

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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)	3.41	8.92	-17.43	1	7	0	97	367.336	6	↓ MOL2 SDF SMILES Flexibase

38736088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-(3-nitrophenoxy)pyridine-3-carboxamide N-[[4-fluoro-3-(trifluoromethyl)…

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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)	4.26	9.85	-18.77	1	7	0	97	435.333	7	↓ MOL2 SDF SMILES Flexibase

38736095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-nitrophenoxy)pyridine-3-carboxamide N-[[3-fluoro-4-(trifluoromethyl)…

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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)	4.26	9.86	-18.63	1	7	0	97	435.333	7	↓ MOL2 SDF SMILES Flexibase

38736102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(m-tolylmethyl)-2-(3-nitrophenoxy)pyridine-3-carboxamide N-(m-tolylmethyl)-2-(3-nitrophen…

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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)	3.70	9.5	-16.81	1	7	0	97	363.373	6	↓ MOL2 SDF SMILES Flexibase

38736153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-cyanoethyl)-2-(3-nitrophenoxy)pyridine-3-carboxamide N-benzyl-N-(2-cyanoethyl)-2-(3-n…

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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)	2.50	11.05	-21.22	0	8	0	112	402.41	8	↓ MOL2 SDF SMILES Flexibase

38736161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-(3-nitrophenoxy)pyridine-3-carboxamide N-[(3-chlorophenyl)methyl]-2-(3-…

Find On: PubMed — Wikipedia — Google

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)	3.93	9.35	-16.91	1	7	0	97	383.791	6	↓ MOL2 SDF SMILES Flexibase

39262361

Analogs

13860718

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dimethylphenoxy)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide 2-(2,4-dimethylphenoxy)-N-[(2-fl…

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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)	4.28	9.4	-16.03	1	4	0	51	350.393	5	↓ MOL2 SDF SMILES Flexibase

39262396

Analogs

15513756

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-(2,4-dimethylphenoxy)pyridine-3-carboxamide N-[(2-chlorophenyl)methyl]-2-(2,…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	9.8	-15.04	1	4	0	51	366.848	5	↓ MOL2 SDF SMILES Flexibase

39262423

Analogs

13860718

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide N-[(2,4-dimethoxyphenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

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)	3.54	6.83	-15.02	1	6	0	70	382.391	7	↓ MOL2 SDF SMILES Flexibase

39262426

Analogs

13860725

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide 2-(4-fluorophenoxy)-N-[(2-fluoro…

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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)	3.62	8.22	-14.19	1	4	0	51	340.329	5	↓ MOL2 SDF SMILES Flexibase

39262529

Analogs

13860718

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-2-(4-methylphenoxy)pyridine-3-carboxamide N-[(2-fluorophenyl)methyl]-2-(4-…

Find On: PubMed — Wikipedia — Google

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)	3.90	8.78	-16.18	1	4	0	51	336.366	5	↓ MOL2 SDF SMILES Flexibase

39262563

Analogs

15513756

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-(4-methylphenoxy)pyridine-3-carboxamide N-[(2-chlorophenyl)methyl]-2-(4-…

Find On: PubMed — Wikipedia — Google

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)	4.41	9.18	-15.25	1	4	0	51	352.821	5	↓ MOL2 SDF SMILES Flexibase

39262967

Analogs

41863981
15514813
26401013

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methylphenoxy)pyridine-3-carboxamide N-[(2,3-dimethoxyphenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

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)	3.61	8	-17.05	1	6	0	70	378.428	7	↓ MOL2 SDF SMILES Flexibase

39263043

Analogs

27380130
13860725

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-dimethylaminophenyl)methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide N-[(4-dimethylaminophenyl)methyl…

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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)	3.60	8.61	-13.5	1	5	0	54	365.408	6	↓ MOL2 SDF SMILES Flexibase

39263058

Analogs

44451210
26401013

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide N-[(2,3-dimethoxyphenyl)methyl]-…

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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)	3.32	8.02	-16.17	1	6	0	70	382.391	7	↓ MOL2 SDF SMILES Flexibase

39263109

Analogs

41863981
15514813
26401013

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-2-(2,4-dimethylphenoxy)pyridine-3-carboxamide N-[(2,3-dimethoxyphenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

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)	3.98	8.62	-16.81	1	6	0	70	392.455	7	↓ MOL2 SDF SMILES Flexibase

39263773

Analogs

32685342

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[3-(isopropylsulfonylamino)phenoxy]pyridine-3-carboxamide N-benzyl-2-[3-(isopropylsulfonyl…

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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)	3.28	6.03	-18.08	2	7	0	97	425.51	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.51	-57.57	1	7	-1	99	424.502	8	↓ MOL2 SDF SMILES Flexibase

39264024

Analogs

13860722

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(4-chlorophenoxy)pyridine-3-carboxamide N-benzyl-2-(4-chlorophenoxy)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)	4.01	8.65	-12.6	1	4	0	51	338.794	5	↓ MOL2 SDF SMILES Flexibase

39264067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-2-(4-methylphenoxy)pyridine-3-carboxamide N-[(2,4-dimethoxyphenyl)methyl]-…

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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)	3.83	7.39	-16.97	1	6	0	70	378.428	7	↓ MOL2 SDF SMILES Flexibase

39264350

Analogs

27402143
13860724

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-2-(2,4-dimethylphenoxy)pyridine-3-carboxamide N-[(2,4-dimethoxyphenyl)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)	4.20	8.01	-16.81	1	6	0	70	392.455	7	↓ MOL2 SDF SMILES Flexibase

39264354

Analogs

27380130
13860724

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[3-(isopropylcarbamoylamino)phenoxy]pyridine-3-carboxamide N-benzyl-2-[3-(isopropylcarbamoy…

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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)	3.49	7.37	-24.17	3	7	0	92	404.47	7	↓ MOL2 SDF SMILES Flexibase

39264586

Analogs

31527420
16102353
24927466
13860721

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-hydroxyethyl)-2-(4-methylphenoxy)pyridine-3-carboxamide N-benzyl-N-(2-hydroxyethyl)-2-(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)	2.93	7.33	-16.81	1	5	0	63	362.429	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 175748
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 = 175748 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=175748&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": "175748"        

    });
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