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ZINC Item

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52813582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-6-(1,2,4-triazol-1-yl)pyridin-3-amine 5-methyl-6-(1,2,4-triazol-1-yl)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)	0.29	5.14	-8.59	2	5	0	70	175.195	1	↓ MOL2 SDF SMILES Flexibase

52813595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-methyl-pyridin-3-amine 6-(3,5-dimethyl-1,2,4-triazol-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)	0.46	4.76	-10.56	2	5	0	70	203.249	1	↓ MOL2 SDF SMILES Flexibase

19431755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboximidamide 2-(1H-1,2,4-triazol-1-yl)pyridin…

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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)	-1.40	4.2	-43.41	4	6	1	95	189.202	2	↓ MOL2 SDF SMILES Flexibase

19432239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carbonitrile 2-(1H-1,2,4-triazol-1-yl)pyridin…

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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)	-0.04	6.76	-10.13	0	5	0	67	171.163	1	↓ MOL2 SDF SMILES Flexibase

19438385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carbothioamide 2-(1H-1,2,4-triazol-1-yl)pyridin…

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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)	0.01	5.57	-23.35	2	5	0	70	205.246	2	↓ MOL2 SDF SMILES Flexibase

19441686

Analogs

43398534

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-1-yl)pyridine-3-carbothioamide 2-(1H-1,2,4-triazol-1-yl)pyridin…

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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)	0.01	5.28	-23.75	2	5	0	70	205.246	2	↓ MOL2 SDF SMILES Flexibase

36971656

Analogs

44616857
44616860

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]butanoic (2S,3S)-3-hydroxy-2-[[6-(1,2,4-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)	-3.04	4.68	-57.51	2	9	-1	133	290.259	5	↓ MOL2 SDF SMILES Flexibase

36971658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-hydroxy-2-[[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]butanoic (2S,3R)-3-hydroxy-2-[[6-(1,2,4-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)	-3.04	4.27	-55.66	2	9	-1	133	290.259	5	↓ MOL2 SDF SMILES Flexibase

36971660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-hydroxy-2-[[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]butanoic (2R,3S)-3-hydroxy-2-[[6-(1,2,4-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)	-3.04	4.19	-55.63	2	9	-1	133	290.259	5	↓ MOL2 SDF SMILES Flexibase

36971662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-hydroxy-2-[[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]butanoic (2R,3R)-3-hydroxy-2-[[6-(1,2,4-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)	-3.04	4.08	-58.16	2	9	-1	133	290.259	5	↓ MOL2 SDF SMILES Flexibase

36972937

Analogs

37860444
37860805
37994252

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]acetic 2-[[6-(1,2,4-triazol-1-yl)pyridi…

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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)	-2.21	5.48	-41.63	1	8	-1	113	246.206	4	↓ MOL2 SDF SMILES Flexibase

37066134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-3-nitro-2-(1,2,4-triazol-1-yl)pyridine 6-chloro-3-nitro-2-(1,2,4-triazo…

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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)	1.19	7.86	-11.16	0	7	0	89	225.595	2	↓ MOL2 SDF SMILES Flexibase

37068137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butoxy-6-(1,2,4-triazol-1-yl)pyridin-3-amine 2-tert-butoxy-6-(1,2,4-triazol-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)	1.28	6.44	-6.83	2	6	0	79	233.275	3	↓ MOL2 SDF SMILES Flexibase

37068139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isobutoxy-6-(1,2,4-triazol-1-yl)pyridin-3-amine 2-isobutoxy-6-(1,2,4-triazol-1-y…

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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)	1.21	5.32	-7.17	2	6	0	79	233.275	4	↓ MOL2 SDF SMILES Flexibase

37068143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propoxy-6-(1,2,4-triazol-1-yl)pyridin-3-amine 2-propoxy-6-(1,2,4-triazol-1-yl)…

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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)	0.97	4.62	-7.32	2	6	0	79	219.248	4	↓ MOL2 SDF SMILES Flexibase

37068145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropoxy-6-(1,2,4-triazol-1-yl)pyridin-3-amine 2-isopropoxy-6-(1,2,4-triazol-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)	0.83	4.75	-7.35	2	6	0	79	219.248	3	↓ MOL2 SDF SMILES Flexibase

37068147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-6-(1,2,4-triazol-1-yl)pyridin-3-amine 2-ethoxy-6-(1,2,4-triazol-1-yl)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)	0.47	3.82	-7.52	2	6	0	79	205.221	3	↓ MOL2 SDF SMILES Flexibase

37068149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-6-(1,2,4-triazol-1-yl)pyridin-3-amine 2-methoxy-6-(1,2,4-triazol-1-yl)…

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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)	0.09	2.89	-7.81	2	6	0	79	191.194	2	↓ MOL2 SDF SMILES Flexibase

54701158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-fluoropyridin-2-yl)-1H-1,2,4-triazol-3-amine 1-(3-fluoropyridin-2-yl)-1H-1,2,…

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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)	0.18	6.08	-11.95	2	5	0	70	179.158	1	↓ MOL2 SDF SMILES Flexibase

54713344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide (2R)-3-chloro-2-methyl-N-[6-(1,2…

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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)	0.96	7.26	-11.54	1	6	0	73	265.704	4	↓ MOL2 SDF SMILES Flexibase

54713345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide (2S)-3-chloro-2-methyl-N-[6-(1,2…

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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)	0.96	7.27	-11.58	1	6	0	73	265.704	4	↓ MOL2 SDF SMILES Flexibase

54715152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide (2R)-3-chloro-2-methyl-N-[2-(1,2…

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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)	0.74	7.85	-8.72	1	6	0	73	265.704	4	↓ MOL2 SDF SMILES Flexibase

54715153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide (2S)-3-chloro-2-methyl-N-[2-(1,2…

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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)	0.74	7.87	-8.74	1	6	0	73	265.704	4	↓ MOL2 SDF SMILES Flexibase

58004183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-propyl-3-[6-(1,2,4-triazol-1-yl)-3-pyridyl]-1-(2,2,2-trifluoroethyl)urea 1-propyl-3-[6-(1,2,4-triazol-1-y…

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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)	1.98	9.31	-13.71	1	7	0	76	328.298	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	7.74	-39.2	0	7	-1	82	327.29	7	↓ MOL2 SDF SMILES Flexibase

58308252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-methyl-butyl]-3-[6-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-[(2S)-2-hydroxy-2-methyl-butyl…

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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)	0.62	3.69	-12.44	3	8	0	105	290.327	5	↓ MOL2 SDF SMILES Flexibase

58308256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-methyl-butyl]-3-[6-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-[(2R)-2-hydroxy-2-methyl-butyl…

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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)	0.62	3.7	-12.35	3	8	0	105	290.327	5	↓ MOL2 SDF SMILES Flexibase

58341045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]pentanamide 4-methyl-N-[2-(1,2,4-triazol-1-y…

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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)	1.31	8.72	-9.66	1	6	0	73	259.313	5	↓ MOL2 SDF SMILES Flexibase

58341454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-2-(2,2,2-trifluoroethoxy)ethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide N-[(1S)-1-methyl-2-(2,2,2-triflu…

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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)	0.64	6.93	-16.71	1	7	0	82	329.282	7	↓ MOL2 SDF SMILES Flexibase

58341455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-2-(2,2,2-trifluoroethoxy)ethyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide N-[(1R)-1-methyl-2-(2,2,2-triflu…

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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)	0.64	6.93	-16.74	1	7	0	82	329.282	7	↓ MOL2 SDF SMILES Flexibase

60565892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methylsulfanyl-N-[[6-(1,2,4-triazol-1-yl)-3-pyridyl]methyl]propanamide 3-methylsulfanyl-N-[[6-(1,2,4-tr…

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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)	-0.06	7.39	-11.24	1	6	0	73	277.353	6	↓ MOL2 SDF SMILES Flexibase

61291352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide 3-(ethylamino)-N-[6-(1,2,4-triaz…

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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)	-0.31	6.13	-52.82	3	7	1	89	261.309	6	↓ MOL2 SDF SMILES Flexibase

61291354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide 2-(ethylamino)-2-methyl-N-[6-(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)	0.58	6.56	-53.23	3	7	1	89	275.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	5.33	-11.2	2	7	0	85	274.328	5	↓ MOL2 SDF SMILES Flexibase

61298157

Analogs

43605759

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide 3-(ethylamino)-N-[2-(1,2,4-triaz…

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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)	-0.53	6.73	-46.26	3	7	1	89	261.309	6	↓ MOL2 SDF SMILES Flexibase

61298169

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide 2-(ethylamino)-2-methyl-N-[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)	0.36	7.16	-41.4	3	7	1	89	275.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	5.91	-9.16	2	7	0	85	274.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	5.43	-34.07	2	7	0	96	274.328	5	↓ MOL2 SDF SMILES Flexibase

61300833

Analogs

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Popular Name: 2-methyl-2-(methylamino)-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide 2-methyl-2-(methylamino)-N-[6-(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)	0.20	5.75	-55.44	3	7	1	89	261.309	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	4.5	-9.93	2	7	0	85	260.301	4	↓ MOL2 SDF SMILES Flexibase

61318207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]propanamide 2-methyl-2-(methylamino)-N-[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)	-0.02	6.33	-43.37	3	7	1	89	261.309	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	5.1	-9.05	2	7	0	85	260.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	3.26	-44.33	1	7	-1	91	259.293	4	↓ MOL2 SDF SMILES Flexibase

61489295

Analogs

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Popular Name: (2S)-2-bromo-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]butanamide (2S)-2-bromo-N-[6-(1,2,4-triazol…

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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)	1.21	7.35	-12.07	1	6	0	73	310.155	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.92	-34.98	0	6	-1	79	309.147	4	↓ MOL2 SDF SMILES Flexibase

61489296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-N-[6-(1,2,4-triazol-1-yl)-3-pyridyl]butanamide (2R)-2-bromo-N-[6-(1,2,4-triazol…

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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)	1.21	7.35	-11.98	1	6	0	73	310.155	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.47	-35.37	0	6	-1	79	309.147	4	↓ MOL2 SDF SMILES Flexibase

61492306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]butanamide (2S)-2-bromo-N-[2-(1,2,4-triazol…

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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)	0.99	7.94	-9.43	1	6	0	73	310.155	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	6.55	-40.84	0	6	-1	79	309.147	4	↓ MOL2 SDF SMILES Flexibase

61492309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridyl]butanamide (2R)-2-bromo-N-[2-(1,2,4-triazol…

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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)	0.99	7.95	-9.04	1	6	0	73	310.155	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	6.12	-41.36	0	6	-1	79	309.147	4	↓ MOL2 SDF SMILES Flexibase

69073077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]oxyacetic 2-[[6-(1,2,4-triazol-1-yl)pyridi…

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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)	-1.34	6.99	-53.43	1	9	-1	122	262.205	5	↓ MOL2 SDF SMILES Flexibase

62796776

Analogs

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Popular Name: N-methyl-6-(1,2,4-triazol-1-yl)pyridin-3-amine N-methyl-6-(1,2,4-triazol-1-yl)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)	0.28	5.13	-8.14	1	5	0	56	175.195	2	↓ MOL2 SDF SMILES Flexibase

62796912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine N-methyl-2-(1,2,4-triazol-1-yl)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)	0.07	5.7	-8.36	1	5	0	56	175.195	2	↓ MOL2 SDF SMILES Flexibase

66669135

Analogs

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Popular Name: 1-(2-ethoxyethyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-(2-ethoxyethyl)-3-[2-(1,2,4-tr…

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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)	0.08	5.39	-11.35	2	8	0	94	276.3	6	↓ MOL2 SDF SMILES Flexibase

66669532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-isopropyl-3-[2-(1,2,4-triazol-…

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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)	0.39	6.15	-10.69	2	7	0	85	246.274	3	↓ MOL2 SDF SMILES Flexibase

66669534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(7-methyloctyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-(7-methyloctyl)-3-[2-(1,2,4-tr…

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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	10.51	-10.33	2	7	0	85	330.436	9	↓ MOL2 SDF SMILES Flexibase

66669629

Analogs

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Popular Name: 1-methyl-1-[(1R)-1-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-methyl-1-[(1R)-1-methylpropyl]…

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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)	1.17	9.3	-11.02	1	7	0	76	274.328	4	↓ MOL2 SDF SMILES Flexibase

66669630

Analogs

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Popular Name: 1-methyl-1-[(1S)-1-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-methyl-1-[(1S)-1-methylpropyl]…

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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)	1.17	9.3	-11.07	1	7	0	76	274.328	4	↓ MOL2 SDF SMILES Flexibase

66669844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-ethylhexyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-[(2R)-2-ethylhexyl]-3-[2-(1,2,…

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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)	2.91	9.62	-9.68	2	7	0	85	316.409	8	↓ MOL2 SDF SMILES Flexibase

66669845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-ethylhexyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridyl]urea 1-[(2S)-2-ethylhexyl]-3-[2-(1,2,…

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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)	2.91	9.72	-9.7	2	7	0	85	316.409	8	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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