ZINC 12

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ZINC Item

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62033314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[3-methoxypropyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[3-methoxypropyl…

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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)	0.49	7.82	-13.3	1	5	0	46	242.348	6	↓ MOL2 SDF SMILES Flexibase

36865135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl(pentyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl(pentyl)a…

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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)	2.18	10.31	-11.26	1	4	0	37	240.376	6	↓ MOL2 SDF SMILES Flexibase

36865149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl-[(2R)-2-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl-[(2R)-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)	1.86	9.92	-11.15	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl-[(2S)-2-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl-[(2S)-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)	1.86	9.45	-11.12	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[1-ethylpropyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[1-ethylpropyl(m…

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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	10.55	-10.93	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[[(1R)-1,2-dimethylpropyl]-methyl-amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[[(1R)-1,2-dimet…

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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)	1.69	10.14	-10.71	1	4	0	37	240.376	4	↓ MOL2 SDF SMILES Flexibase

36865206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[[(1S)-1,2-dimethylpropyl]-methyl-amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[[(1S)-1,2-dimet…

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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)	1.69	8.44	-9.92	1	4	0	37	240.376	4	↓ MOL2 SDF SMILES Flexibase

36865279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl-[(1R)-1-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl-[(1R)-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)	2.00	10.31	-10.84	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl-[(1S)-1-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl-[(1S)-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)	2.00	10.31	-10.85	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-(dibutylamino)-1,2,4-triazole-3-thiol 4-cyclopropyl-5-(dibutylamino)-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	11.68	-9.06	1	4	0	37	268.43	8	↓ MOL2 SDF SMILES Flexibase

36865482

Analogs

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Popular Name: 4-cyclopropyl-5-[isopropyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[isopropyl(methy…

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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)	0.91	8.36	-9.62	1	4	0	37	212.322	3	↓ MOL2 SDF SMILES Flexibase

36865651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[ethyl(propyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[ethyl(propyl)am…

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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)	1.49	9.41	-9.49	1	4	0	37	226.349	5	↓ MOL2 SDF SMILES Flexibase

36865665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl-[(1R)-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)	1.44	9.54	-10.85	1	4	0	37	226.349	4	↓ MOL2 SDF SMILES Flexibase

36865666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl-[(1S)-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)	1.44	9.54	-10.88	1	4	0	37	226.349	4	↓ MOL2 SDF SMILES Flexibase

36865675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[ethyl(isobutyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[ethyl(isobutyl)…

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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)	1.73	9.92	-9.34	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[ethyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[ethyl(methyl)am…

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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)	0.61	8	-11.36	1	4	0	37	198.295	3	↓ MOL2 SDF SMILES Flexibase

36865699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[ethyl(isopropyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[ethyl(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)	1.28	8.93	-9.65	1	4	0	37	226.349	4	↓ MOL2 SDF SMILES Flexibase

36865717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[isobutyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[isobutyl(methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	9.27	-11.11	1	4	0	37	226.349	4	↓ MOL2 SDF SMILES Flexibase

36865731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[ethyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[ethyl-[(1R)-1-m…

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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	9.73	-9.22	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[ethyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[ethyl-[(1S)-1-m…

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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	9.75	-9.03	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[isopropyl(propyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[isopropyl(propy…

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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)	1.79	9.82	-9.12	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

36865765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopropyl-5-[methyl(propyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[methyl(propyl)a…

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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)	1.11	8.75	-11.2	1	4	0	37	212.322	4	↓ MOL2 SDF SMILES Flexibase

68960093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-cyclopropyl-5-thioxo-1,2,4-triazol-1-yl)methyl-methyl-amino]-N-(3-methoxypropyl)acetamide 2-[(4-cyclopropyl-5-thioxo-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)	-0.24	8.02	-46.18	2	7	1	66	314.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.24	5.6	-19.64	1	7	0	64	313.427	9	↓ MOL2 SDF SMILES Flexibase

67078415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-3-methyl-2-(3-methylbutanoylamino)buta (2S)-N-[2-(4-cyclopropyl-5-sulfa…

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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)	1.07	7.1	-18.65	3	7	0	92	367.519	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.04	-49.37	2	7	-1	89	366.511	9	↓ MOL2 SDF SMILES Flexibase

67078416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-3-methyl-2-(3-methylbutanoylamino)buta (2R)-N-[2-(4-cyclopropyl-5-sulfa…

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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)	1.07	7.08	-18.79	3	7	0	92	367.519	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.04	-49.83	2	7	-1	89	366.511	9	↓ MOL2 SDF SMILES Flexibase

67078626

Analogs

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Popular Name: N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]pent-4-enamide N-[2-(4-cyclopropyl-5-sulfanyl-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)	0.62	6.31	-19.63	2	5	0	63	266.37	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	6.27	-51.65	1	5	-1	60	265.362	7	↓ MOL2 SDF SMILES Flexibase

67078823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-4-methyl-pentanamide N-[2-(4-cyclopropyl-5-sulfanyl-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)	1.12	7.04	-19.67	2	5	0	63	282.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.99	-51.73	1	5	-1	60	281.405	7	↓ MOL2 SDF SMILES Flexibase

67078896

Analogs

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Popular Name: (3S)-N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-3-ethyl-4-methyl-pentanamide (3S)-N-[2-(4-cyclopropyl-5-sulfa…

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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)	2.60	7.98	-19.2	2	5	0	63	310.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.82	-51.31	1	5	-1	60	309.459	8	↓ MOL2 SDF SMILES Flexibase

67078897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-3-ethyl-4-methyl-pentanamide (3R)-N-[2-(4-cyclopropyl-5-sulfa…

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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)	2.60	8	-18.92	2	5	0	63	310.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.79	-51.35	1	5	-1	60	309.459	8	↓ MOL2 SDF SMILES Flexibase

67079008

Analogs

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Popular Name: (2R)-N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-butanamide (2R)-N-[2-(4-cyclopropyl-5-sulfa…

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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	6.31	-19.44	2	5	0	63	268.386	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.24	-51.84	1	5	-1	60	267.378	6	↓ MOL2 SDF SMILES Flexibase

67079009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-butanamide (2S)-N-[2-(4-cyclopropyl-5-sulfa…

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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	6.31	-19.45	2	5	0	63	268.386	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.24	-51.81	1	5	-1	60	267.378	6	↓ MOL2 SDF SMILES Flexibase

67079395

Analogs

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Popular Name: tert-butyl tert-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)	3.25	6.28	-20.56	3	8	0	101	383.518	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	6.23	-51.27	2	8	-1	98	382.51	10	↓ MOL2 SDF SMILES Flexibase

67079673

Analogs

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Popular Name: N-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-5,5-dimethyl-hexanamide N-[2-(4-cyclopropyl-5-sulfanyl-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)	1.95	8.22	-19.45	2	5	0	63	310.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.17	-51.71	1	5	-1	60	309.459	8	↓ MOL2 SDF SMILES Flexibase

67119218

Analogs

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Popular Name: N'-[2-(4-cyclopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-N-isopropyl-pentanediamide N'-[2-(4-cyclopropyl-5-sulfanyl-…

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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)	0.03	5.73	-30.84	3	7	0	92	339.465	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.68	-63.72	2	7	-1	89	338.457	9	↓ MOL2 SDF SMILES Flexibase

42034439

Analogs

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Popular Name: 4-cyclopropyl-5-(diisobutylamino)-1,2,4-triazole-3-thiol 4-cyclopropyl-5-(diisobutylamino…

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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)	2.48	10.09	-9.2	1	4	0	37	268.43	6	↓ MOL2 SDF SMILES Flexibase

42442870

Analogs

42494269

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Popular Name: 5-[bis(2-methoxyethyl)amino]-4-cyclopropyl-1,2,4-triazole-3-thiol 5-[bis(2-methoxyethyl)amino]-4-c…

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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	7.02	-13.95	1	6	0	55	272.374	8	↓ MOL2 SDF SMILES Flexibase

42457662

Analogs

12505178
21949092
12505170

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Popular Name: 4-cyclopropyl-5-[isopentyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[isopentyl(methy…

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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)	1.89	10.04	-11.25	1	4	0	37	240.376	5	↓ MOL2 SDF SMILES Flexibase

42460012

Analogs

12505167
21949988
21949430

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Popular Name: 4-cyclopropyl-5-[2-methoxyethyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopropyl-5-[2-methoxyethyl(…

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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)	0.22	7.08	-13.6	1	5	0	46	228.321	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14965
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 = 14965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14965&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": "14965"        

    });
</script>

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