ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21143658

Analogs

21143661

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitro-phenyl)propanamide (2R)-2-[(4-allyl-5-cyclopropyl-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)	2.59	10.38	-19.43	1	9	0	115	403.464	9	↓ MOL2 SDF SMILES Flexibase

21143661

Analogs

21143658

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitro-phenyl)propanamide (2S)-2-[(4-allyl-5-cyclopropyl-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)	2.59	10.36	-19.48	1	9	0	115	403.464	9	↓ MOL2 SDF SMILES Flexibase

21143669

Analogs

21143672

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-acetylphenyl)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2R)-N-(4-acetylphenyl)-2-[(4-al…

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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)	2.54	10.76	-16.88	1	6	0	77	370.478	8	↓ MOL2 SDF SMILES Flexibase

21143672

Analogs

21143669

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-acetylphenyl)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2S)-N-(4-acetylphenyl)-2-[(4-al…

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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)	2.54	10.77	-19.95	1	6	0	77	370.478	8	↓ MOL2 SDF SMILES Flexibase

21143676

Analogs

21143679

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (2R)-2-[(4-allyl-5-cyclopropyl-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)	2.58	10.94	-15.29	1	8	0	106	373.438	8	↓ MOL2 SDF SMILES Flexibase

21143679

Analogs

21143676

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (2S)-2-[(4-allyl-5-cyclopropyl-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)	2.58	10.93	-15.51	1	8	0	106	373.438	8	↓ MOL2 SDF SMILES Flexibase

21143701

Analogs

21143704

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-acetylphenyl)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2R)-N-(3-acetylphenyl)-2-[(4-al…

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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)	2.52	10.74	-23.02	1	6	0	77	370.478	8	↓ MOL2 SDF SMILES Flexibase

21143704

Analogs

21143701

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-acetylphenyl)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (2S)-N-(3-acetylphenyl)-2-[(4-al…

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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)	2.52	10.75	-22.25	1	6	0	77	370.478	8	↓ MOL2 SDF SMILES Flexibase

21143725

Analogs

21143729

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-nitro-phenyl)propanamide (2R)-2-[(4-allyl-5-cyclopropyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.57	-13.33	1	8	0	106	407.883	8	↓ MOL2 SDF SMILES Flexibase

21143729

Analogs

21143725

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-nitro-phenyl)propanamide (2S)-2-[(4-allyl-5-cyclopropyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.58	-12.85	1	8	0	106	407.883	8	↓ MOL2 SDF SMILES Flexibase

21143754

Analogs

16726318
16726320

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide 2-[(4-allyl-5-cyclopropyl-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)	2.42	9.65	-17.02	1	5	0	60	332.404	7	↓ MOL2 SDF SMILES Flexibase

21143760

Analogs

39973119
39973488
39973499
21088245

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide 2-[(4-allyl-5-cyclopropyl-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)	1.91	8.75	-19.17	1	8	0	88	404.492	10	↓ MOL2 SDF SMILES Flexibase

21143763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetamidophenyl)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(3-acetamidophenyl)-2-[(4-ally…

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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)	1.47	8.47	-20.83	2	7	0	89	371.466	8	↓ MOL2 SDF SMILES Flexibase

21143786

Analogs

39973516

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide 2-[(4-allyl-5-cyclopropyl-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)	2.53	9.75	-13.23	1	5	0	60	350.394	7	↓ MOL2 SDF SMILES Flexibase

21143812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methyl-phenyl]acet 2-[(4-allyl-5-cyclopropyl-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)	1.97	8.01	-20.26	1	8	0	97	435.575	9	↓ MOL2 SDF SMILES Flexibase

21143866

Analogs

2619021
3485581

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide 2-[(4-allyl-5-cyclopropyl-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)	0.97	4.43	-23.98	3	8	0	120	393.494	8	↓ MOL2 SDF SMILES Flexibase

21143974

Analogs

39968204
14065545

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)acetamide 2-[(4-allyl-5-cyclopropyl-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)	2.61	11.86	-12.8	1	5	0	60	356.495	8	↓ MOL2 SDF SMILES Flexibase

22082658

Analogs

22082662

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (2R)-2-[(4-allyl-5-cyclopropyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	11.47	-12.52	1	5	0	60	374.535	8	↓ MOL2 SDF SMILES Flexibase

22082662

Analogs

22082658

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (2S)-2-[(4-allyl-5-cyclopropyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	11.47	-12.44	1	5	0	60	374.535	8	↓ MOL2 SDF SMILES Flexibase

22749360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[2-(cyanomethyl-phenyl-amino)-2-oxo-ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide 3-[3-[2-(cyanomethyl-phenyl-amin…

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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	8.22	-24.59	2	8	0	118	384.465	9	↓ MOL2 SDF SMILES Flexibase

22749475

Analogs

21667916
21667919

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(3-amino-3-oxo-propyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluor (2R)-2-[[4-(3-amino-3-oxo-propyl…

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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)	2.50	8.27	-15.41	3	7	0	103	461.897	9	↓ MOL2 SDF SMILES Flexibase

22749479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(3-amino-3-oxo-propyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluor (2S)-2-[[4-(3-amino-3-oxo-propyl…

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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)	2.50	8.24	-15.15	3	7	0	103	461.897	9	↓ MOL2 SDF SMILES Flexibase

22749490

Analogs

25450263
39973566

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-cyclopropyl-5-[2-[(3-isopropylphenyl)amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 3-[3-cyclopropyl-5-[2-[(3-isopro…

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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)	2.13	7.71	-19.65	3	7	0	103	387.509	9	↓ MOL2 SDF SMILES Flexibase

22749494

Analogs

23363680

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-cyclopropyl-5-[2-(ethyl-(o-tolyl)amino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 3-[3-cyclopropyl-5-[2-(ethyl-(o-…

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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)	1.66	9.18	-18.12	2	7	0	94	387.509	9	↓ MOL2 SDF SMILES Flexibase

13273166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethoxy-benzoic 2-[[2-[(5-cyclopropyl-4-methyl-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)	1.30	7.47	-54.65	1	9	-1	118	391.429	8	↓ MOL2 SDF SMILES Flexibase

13273168

Analogs

39973368

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methoxy-benzoic 5-chloro-4-[[2-[(5-cyclopropyl-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)	2.22	8.52	-59.94	1	8	-1	109	395.848	7	↓ MOL2 SDF SMILES Flexibase

13273169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic 5-chloro-2-[[2-[(5-cyclopropyl-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)	2.33	8.67	-50.87	1	7	-1	100	365.822	6	↓ MOL2 SDF SMILES Flexibase

13273170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-benzoic 2-[[2-[(5-cyclopropyl-4-methyl-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)	1.14	8.92	-58.39	1	7	-1	100	345.404	6	↓ MOL2 SDF SMILES Flexibase

13273171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-iodo-benzoic 2-[[2-[(5-cyclopropyl-4-methyl-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)	2.74	9.24	-50.81	1	7	-1	100	457.273	6	↓ MOL2 SDF SMILES Flexibase

13273172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-fluoro-benzoic 2-[[2-[(5-cyclopropyl-4-methyl-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)	1.82	8.25	-49.89	1	7	-1	100	349.367	6	↓ MOL2 SDF SMILES Flexibase

13273336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethoxy-benzoic 2-[[2-[(5-cyclopropyl-4-ethyl-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)	1.68	8.36	-53.88	1	9	-1	118	405.456	9	↓ MOL2 SDF SMILES Flexibase

13273338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methoxy-benzoic 5-chloro-4-[[2-[(5-cyclopropyl-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)	2.59	9.45	-59.53	1	8	-1	109	409.875	8	↓ MOL2 SDF SMILES Flexibase

13273339

Analogs

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

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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)	1.44	9.57	-56.68	1	7	-1	100	359.431	8	↓ MOL2 SDF SMILES Flexibase

13273340

Analogs

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Popular Name: 5-chloro-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic 5-chloro-2-[[2-[(5-cyclopropyl-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)	2.71	9.57	-50.67	1	7	-1	100	379.849	7	↓ MOL2 SDF SMILES Flexibase

13273341

Analogs

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Popular Name: 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-benzoic 2-[[2-[(5-cyclopropyl-4-ethyl-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)	1.52	9.85	-58.32	1	7	-1	100	359.431	7	↓ MOL2 SDF SMILES Flexibase

13273342

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	10.15	-50.56	1	7	-1	100	471.3	7	↓ MOL2 SDF SMILES Flexibase

13273343

Analogs

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Popular Name: 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-fluoro-benzoic 2-[[2-[(5-cyclopropyl-4-ethyl-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)	2.19	9.19	-49.55	1	7	-1	100	363.394	7	↓ MOL2 SDF SMILES Flexibase

23363367

Analogs

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Popular Name: 3-[3-cyclopropyl-5-[2-(isopropyl-phenyl-amino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 3-[3-cyclopropyl-5-[2-(isopropyl…

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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)	1.56	8.44	-15.87	2	7	0	94	387.509	9	↓ MOL2 SDF SMILES Flexibase

23363369

Analogs

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Popular Name: 3-[3-cyclopropyl-5-[2-oxo-2-[[3-(trifluoromethyl)phenyl]amino]ethyl]sulfanyl-1,2,4-triazol-4-yl]prop 3-[3-cyclopropyl-5-[2-oxo-2-[[3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	6.78	-18.66	3	7	0	103	413.425	9	↓ MOL2 SDF SMILES Flexibase

23363381

Analogs

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Popular Name: 3-[3-[2-[(3-chloro-4-fluoro-phenyl)amino]-2-oxo-ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]prop 3-[3-[2-[(3-chloro-4-fluoro-phen…

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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)	1.41	6.32	-21.81	3	7	0	103	397.863	8	↓ MOL2 SDF SMILES Flexibase

23363413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-cyclopropyl-5-[2-[(3,4-dimethylphenyl)amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamid 3-[3-cyclopropyl-5-[2-[(3,4-dime…

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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)	1.46	7.08	-19.74	3	7	0	103	373.482	8	↓ MOL2 SDF SMILES Flexibase

23363427

Analogs

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Popular Name: 3-[3-cyclopropyl-5-[2-[(3-methoxyphenyl)amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 3-[3-cyclopropyl-5-[2-[(3-methox…

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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	5.08	-22.8	3	8	0	112	375.454	9	↓ MOL2 SDF SMILES Flexibase

23363443

Analogs

12804895

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Popular Name: 3-[3-[2-[(4-tert-butylphenyl)amino]-2-oxo-ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamid 3-[3-[2-[(4-tert-butylphenyl)ami…

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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)	2.34	8.09	-19.24	3	7	0	103	401.536	9	↓ MOL2 SDF SMILES Flexibase

23363462

Analogs

23363680
12809720

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Popular Name: 3-[3-cyclopropyl-5-[2-(o-tolylamino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 3-[3-cyclopropyl-5-[2-(o-tolylam…

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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)	1.04	6.58	-19.34	3	7	0	103	359.455	8	↓ MOL2 SDF SMILES Flexibase

23363486

Analogs

23363779

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-cyclopropyl-5-[2-[(2,4-difluorophenyl)amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamid 3-[3-cyclopropyl-5-[2-[(2,4-difl…

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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)	0.89	5.93	-17.17	3	7	0	103	381.408	8	↓ MOL2 SDF SMILES Flexibase

23363490

Analogs

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Popular Name: 3-[3-cyclopropyl-5-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide 3-[3-cyclopropyl-5-[2-[(4-methox…

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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)	0.69	5.08	-21.23	3	8	0	112	375.454	9	↓ MOL2 SDF SMILES Flexibase

23363493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-cyclopropyl-5-[2-[(2,5-dichlorophenyl)amino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamid 3-[3-cyclopropyl-5-[2-[(2,5-dich…

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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)	1.92	6.91	-17.58	3	7	0	103	414.318	8	↓ MOL2 SDF SMILES Flexibase

23363520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[2-[(3-chloro-4-methoxy-phenyl)amino]-2-oxo-ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]pro 3-[3-[2-[(3-chloro-4-methoxy-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)	1.30	5.63	-23.21	3	8	0	112	409.899	9	↓ MOL2 SDF SMILES Flexibase

23363539

Analogs

23363770

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-cyclopropyl-5-[2-oxo-2-[(2,4,6-trichlorophenyl)amino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanam 3-[3-cyclopropyl-5-[2-oxo-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)	2.53	7.67	-17.71	3	7	0	103	448.763	8	↓ MOL2 SDF SMILES Flexibase

23363545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol 3-[3-[2-[[4-chloro-3-(trifluorom…

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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)	2.14	7.16	-19.02	3	7	0	103	447.87	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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