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ZINC Item

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32473452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-2-phenyl-propyl)acetamide 2-[[4-ethyl-5-(m-tolyl)-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)	5.18	12.83	-14.71	1	5	0	60	408.571	8	↓ MOL2 SDF SMILES Flexibase

18972581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(o-tolyl)ethyl]acetamide 2-[[4-allyl-5-(4-chlorophenyl)-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)	5.13	12.55	-12.87	1	5	0	60	426.973	9	↓ MOL2 SDF SMILES Flexibase

18975068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[4-(difluoromethoxy)phenyl]eth 2-[[5-(4-tert-butylphenyl)-4-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)	5.72	12.18	-17.23	1	6	0	69	474.577	10	↓ MOL2 SDF SMILES Flexibase

13254055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propan (2S)-2-[[2-[[5-(2-fluorophenyl)-…

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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	12.5	-62.24	1	7	-1	100	455.535	10	↓ MOL2 SDF SMILES Flexibase

13254057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propan (2R)-2-[[2-[[5-(2-fluorophenyl)-…

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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	12.52	-62.22	1	7	-1	100	455.535	10	↓ MOL2 SDF SMILES Flexibase

13254852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propanoi (2S)-2-[[2-[[5-(4-chlorophenyl)-…

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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	12.54	-56.41	1	7	-1	100	457.963	10	↓ MOL2 SDF SMILES Flexibase

13254854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propanoi (2R)-2-[[2-[[5-(4-chlorophenyl)-…

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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	12.55	-56.4	1	7	-1	100	457.963	10	↓ MOL2 SDF SMILES Flexibase

13255101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phen (2S)-2-[[2-[[5-(2-chlorophenyl)-…

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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)	2.07	11.66	-61.16	1	8	-1	109	487.989	12	↓ MOL2 SDF SMILES Flexibase

13255103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phen (2R)-2-[[2-[[5-(2-chlorophenyl)-…

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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)	2.07	11.66	-62.63	1	8	-1	109	487.989	12	↓ MOL2 SDF SMILES Flexibase

13255136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-prop (2S)-2-[[2-[[4-isopropyl-5-(4-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)	1.98	10.89	-58.62	1	8	-1	109	453.544	10	↓ MOL2 SDF SMILES Flexibase

13255138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-prop (2R)-2-[[2-[[4-isopropyl-5-(4-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)	1.98	10.89	-58.93	1	8	-1	109	453.544	10	↓ MOL2 SDF SMILES Flexibase

13255411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phen (2S)-2-[[2-[[5-(4-chlorophenyl)-…

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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)	2.11	11.61	-58.43	1	8	-1	109	487.989	12	↓ MOL2 SDF SMILES Flexibase

13255413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phen (2R)-2-[[2-[[5-(4-chlorophenyl)-…

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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)	2.11	11.63	-58.39	1	8	-1	109	487.989	12	↓ MOL2 SDF SMILES Flexibase

13255526

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	11.84	-57.61	1	7	-1	100	421.502	10	↓ MOL2 SDF SMILES Flexibase

13255528

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	11.84	-57.72	1	7	-1	100	421.502	10	↓ MOL2 SDF SMILES Flexibase

13255612

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.86	11	-56.99	1	7	-1	100	429.909	8	↓ MOL2 SDF SMILES Flexibase

13255615

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.86	11	-57.1	1	7	-1	100	429.909	8	↓ MOL2 SDF SMILES Flexibase

13256309

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.23	11.8	-56.77	1	7	-1	100	443.936	9	↓ MOL2 SDF SMILES Flexibase

13256311

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.23	11.81	-56.74	1	7	-1	100	443.936	9	↓ MOL2 SDF SMILES Flexibase

13256437

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	11.28	-58.6	1	7	-1	100	409.491	9	↓ MOL2 SDF SMILES Flexibase

13256438

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	11.28	-58.65	1	7	-1	100	409.491	9	↓ MOL2 SDF SMILES Flexibase

36875007

Analogs

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Popular Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[2-(3,4-diethoxyphenyl)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)	4.60	12.78	-18.8	1	7	0	78	468.623	12	↓ MOL2 SDF SMILES Flexibase

13260112

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.81	11	-59.76	1	7	-1	100	429.909	8	↓ MOL2 SDF SMILES Flexibase

13260113

Analogs

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

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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)	1.81	10.99	-59.78	1	7	-1	100	429.909	8	↓ MOL2 SDF SMILES Flexibase

36877667

Analogs

36877669
36877672
36877674
4315680

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]propanam (2R)-2-[[4-amino-5-(2,4-dichloro…

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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)	5.23	10.8	-13.58	3	6	0	86	450.395	7	↓ MOL2 SDF SMILES Flexibase

36877669

Analogs

36877672
36877674
36877667
4315680

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanam (2R)-2-[[4-amino-5-(2,4-dichloro…

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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)	5.23	10.79	-13.52	3	6	0	86	450.395	7	↓ MOL2 SDF SMILES Flexibase

36877672

Analogs

36877674
36877667
36877669

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]propanam (2S)-2-[[4-amino-5-(2,4-dichloro…

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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)	5.23	10.8	-13.39	3	6	0	86	450.395	7	↓ MOL2 SDF SMILES Flexibase

36877674

Analogs

36877667
36877669
36877672

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanam (2S)-2-[[4-amino-5-(2,4-dichloro…

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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)	5.23	10.79	-13.31	3	6	0	86	450.395	7	↓ MOL2 SDF SMILES Flexibase

13407731

Analogs

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Popular Name: (2R)-2-[[2-[[4-allyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propanoic (2R)-2-[[2-[[4-allyl-5-(3-nitrop…

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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)	1.76	12.45	-63.44	1	10	-1	146	466.499	11	↓ MOL2 SDF SMILES Flexibase

13407735

Analogs

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Popular Name: (2S)-2-[[2-[[4-allyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propanoic (2S)-2-[[2-[[4-allyl-5-(3-nitrop…

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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)	1.76	12.51	-62.19	1	10	-1	146	466.499	11	↓ MOL2 SDF SMILES Flexibase

13408047

Analogs

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

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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	11.79	-58.57	1	7	-1	100	443.936	9	↓ MOL2 SDF SMILES Flexibase

13408052

Analogs

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

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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	11.79	-58.75	1	7	-1	100	443.936	9	↓ MOL2 SDF SMILES Flexibase

13408115

Analogs

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Popular Name: (2R)-2-[[2-[[4-allyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propa (2R)-2-[[2-[[4-allyl-5-(2,4-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)	3.11	12.9	-58.46	1	7	-1	100	490.392	10	↓ MOL2 SDF SMILES Flexibase

13408118

Analogs

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Popular Name: (2S)-2-[[2-[[4-allyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propa (2S)-2-[[2-[[4-allyl-5-(2,4-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)	3.11	12.9	-57.52	1	7	-1	100	490.392	10	↓ MOL2 SDF SMILES Flexibase

13410381

Analogs

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Popular Name: (2S)-2-[[2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propanoic (2S)-2-[[2-[[4-methyl-5-(p-tolyl…

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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)	1.63	11.15	-58.41	1	7	-1	100	409.491	8	↓ MOL2 SDF SMILES Flexibase

13410384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propanoic (2R)-2-[[2-[[4-methyl-5-(p-tolyl…

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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)	1.63	11.15	-58.47	1	7	-1	100	409.491	8	↓ MOL2 SDF SMILES Flexibase

23357942

Analogs

23357945

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(o-tolyl)ethyl]propanamide (2R)-2-[[4-amino-5-(p-tolyl)-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)	4.00	10.57	-16.1	3	6	0	86	395.532	7	↓ MOL2 SDF SMILES Flexibase

23357945

Analogs

23357942

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(o-tolyl)ethyl]propanamide (2S)-2-[[4-amino-5-(p-tolyl)-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)	4.00	10.57	-16.09	3	6	0	86	395.532	7	↓ MOL2 SDF SMILES Flexibase

13414034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-pheny (2S)-2-[[2-[[5-(4-chlorophenyl)-…

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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)	1.84	10.85	-55.5	1	8	-1	109	473.962	11	↓ MOL2 SDF SMILES Flexibase

13414037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-pheny (2R)-2-[[2-[[5-(4-chlorophenyl)-…

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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)	1.84	10.86	-55.51	1	8	-1	109	473.962	11	↓ MOL2 SDF SMILES Flexibase

13414390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[[4-isobutyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propa (2S)-2-[[2-[[4-isobutyl-5-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	11.76	-58.64	1	8	-1	109	467.571	11	↓ MOL2 SDF SMILES Flexibase

13414393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[[4-isobutyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenyl-propa (2R)-2-[[2-[[4-isobutyl-5-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	11.49	-58.31	1	8	-1	109	467.571	11	↓ MOL2 SDF SMILES Flexibase

13416683

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.18	10.48	-58.62	1	7	-1	100	395.464	8	↓ MOL2 SDF SMILES Flexibase

13416685

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.18	10.48	-58.72	1	7	-1	100	395.464	8	↓ MOL2 SDF SMILES Flexibase

68855043

Analogs

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Popular Name: N-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(2R)-2-(dimethylamino)-2-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)	4.01	12.88	-48.57	2	6	1	64	424.594	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.28	-13.1	1	6	0	63	423.586	9	↓ MOL2 SDF SMILES Flexibase

68855051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(2S)-2-(dimethylamino)-2-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)	4.01	12.86	-48.12	2	6	1	64	424.594	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.77	-13.07	1	6	0	63	423.586	9	↓ MOL2 SDF SMILES Flexibase

14241408

Analogs

14241409

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Popular Name: 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-benzyl-2-oxo-propyl]acetamide 2-[[4-amino-5-(4-chlorophenyl)-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)	3.00	10.2	-16.12	3	7	0	103	429.933	8	↓ MOL2 SDF SMILES Flexibase

14241409

Analogs

14241408

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-benzyl-2-oxo-propyl]acetamide 2-[[4-amino-5-(4-chlorophenyl)-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)	3.00	10.19	-15.87	3	7	0	103	429.933	8	↓ MOL2 SDF SMILES Flexibase

16863351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenethyl-propanamide (2S)-2-[[4-ethyl-5-(2-methoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	11.2	-16.12	1	6	0	69	410.543	9	↓ MOL2 SDF SMILES Flexibase

16863352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenethyl-propanamide (2R)-2-[[4-ethyl-5-(2-methoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	11.2	-16.12	1	6	0	69	410.543	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12433
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 = 12433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "12433"        

    });
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