ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

39763761

Analogs

9264517

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)butanamide (2S)-2-[(5-benzyl-4-phenyl-1,2,4…

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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)	5.35	15.74	-18.07	1	8	0	106	473.558	9	↓ MOL2 SDF SMILES Flexibase

39763763

Analogs

9264517

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)butanamide (2R)-2-[(5-benzyl-4-phenyl-1,2,4…

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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)	5.35	15.76	-17.47	1	8	0	106	473.558	9	↓ MOL2 SDF SMILES Flexibase

39763858

Analogs

36849750
1141610
15019496

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfany N-(4-chloro-2-fluoro-phenyl)-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)	4.94	13.57	-14.91	1	7	0	78	512.994	9	↓ MOL2 SDF SMILES Flexibase

20894847

Analogs

20894850
39755828
39755829
39762378
39762379

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenyl-propanamide (2S)-2-[[5-benzyl-4-(4-ethoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.56	16.27	-13.44	0	6	0	60	472.614	9	↓ MOL2 SDF SMILES Flexibase

20894850

Analogs

39749001
39749002
39762378
39762379
39763638

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenyl-propanamide (2R)-2-[[5-benzyl-4-(4-ethoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.56	16.15	-13.34	0	6	0	60	472.614	9	↓ MOL2 SDF SMILES Flexibase

36213813

Analogs

39745073
39752988
39757952
39759685
20794332

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide 2-[[5-benzyl-4-(4-ethoxyphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.82	15.61	-12.75	1	6	0	69	472.614	10	↓ MOL2 SDF SMILES Flexibase

22661048

Analogs

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Popular Name: 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide 2-[[5-benzyl-4-(2,4-dimethylphen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	15.51	-13.19	1	6	0	69	472.614	9	↓ MOL2 SDF SMILES Flexibase

22707562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide 2-[[5-benzyl-4-(2,4-dimethylphen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.47	16.16	-14.25	1	8	0	106	473.558	8	↓ MOL2 SDF SMILES Flexibase

13407424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[5-benzyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-[[5-benzyl-4-(m-tol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	15.25	-62.03	1	7	-1	100	483.573	9	↓ MOL2 SDF SMILES Flexibase

13407689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]prop-2-en (E)-3-[4-[[2-[[5-benzyl-4-(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)	4.66	14.63	-61.42	1	7	-1	100	487.536	9	↓ MOL2 SDF SMILES Flexibase

13409066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic 3-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.41	13.34	-68.07	1	7	-1	100	443.508	8	↓ MOL2 SDF SMILES Flexibase

13409070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic 2-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.57	13.7	-55.7	1	7	-1	100	443.508	8	↓ MOL2 SDF SMILES Flexibase

13409075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chloro-benzoic 2-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	5.22	14.22	-50.3	1	7	-1	100	477.953	8	↓ MOL2 SDF SMILES Flexibase

13409080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chloro-benzoic 3-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	5.04	13.97	-59.66	1	7	-1	100	477.953	8	↓ MOL2 SDF SMILES Flexibase

13409084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic 5-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.27	12.94	-124.13	1	9	-2	140	486.509	9	↓ MOL2 SDF SMILES Flexibase

13409092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-benzoic 3-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.81	14.21	-68.25	1	7	-1	100	457.535	8	↓ MOL2 SDF SMILES Flexibase

13409118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]acetic 2-[4-[[2-[(5-benzyl-4-phenyl-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)	3.95	14.15	-57.17	1	7	-1	100	457.535	9	↓ MOL2 SDF SMILES Flexibase

13409122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-chloro-benzoic 2-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	5.22	14.04	-50.78	1	7	-1	100	477.953	8	↓ MOL2 SDF SMILES Flexibase

13409126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-benzoic 2-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.03	14.43	-58.88	1	7	-1	100	457.535	8	↓ MOL2 SDF SMILES Flexibase

13409130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-fluoro-benzoic 2-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.71	13.76	-49.89	1	7	-1	100	461.498	8	↓ MOL2 SDF SMILES Flexibase

13409150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5-benzyl-4-phenyl-1,2,4-…

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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)	4.45	13.35	-108.89	1	9	-2	140	486.509	9	↓ MOL2 SDF SMILES Flexibase

13409204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-[(5-benzyl-4-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)	4.49	14.56	-62.11	1	7	-1	100	469.546	9	↓ MOL2 SDF SMILES Flexibase

13415734

Analogs

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Popular Name: (E)-3-[4-[[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]prop- (E)-3-[4-[[2-[[5-benzyl-4-(2,4-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	15.95	-61.52	1	7	-1	100	497.6	9	↓ MOL2 SDF SMILES Flexibase

2093379

Analogs

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Popular Name: 2-{[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chloro-4-fluorophenyl)acetamide 2-{[5-benzyl-4-(3-methylphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.93	1.91	-15	1	1	0	59	466.969	5	↓ MOL2 SDF SMILES Flexibase

2093395

Analogs

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Popular Name: 2-{[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromo-2-chlorophenyl)acetamide 2-{[5-benzyl-4-(3-methylphenyl)-…

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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)	6.57	0.6	-10.53	2	1	0	59	527.875	5	↓ MOL2 SDF SMILES Flexibase

2093422

Analogs

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Popular Name: 2-{[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide 2-{[5-benzyl-4-(3-methylphenyl)-…

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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)	6.79	3	-10.49	2	1	0	59	561.427	5	↓ MOL2 SDF SMILES Flexibase

2093435

Analogs

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Popular Name: 2-[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide 2-[(5-benzyl-4-phenyl-4H-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)	5.15	1.07	-12.44	2	1	0	59	507.457	5	↓ MOL2 SDF SMILES Flexibase

14805900

Analogs

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Popular Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide 2-[(5-benzyl-4-phenyl-1,2,4-tria…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.51	15	-15.82	1	5	0	60	482.581	9	↓ MOL2 SDF SMILES Flexibase

14805927

Analogs

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Popular Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-cyano-phenyl)acetamide 2-[(5-benzyl-4-phenyl-1,2,4-tria…

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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)	4.88	14.52	-15.07	1	6	0	84	459.962	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1251
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 = 1251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1251&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": "1251"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations