ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69667721

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.84	8.74	-44.93	0	3	-1	31	224.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.05	-10.45	1	3	0	34	225.361	5	↓ MOL2 SDF SMILES Flexibase

69667727

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.84	8.79	-45.09	0	3	-1	31	224.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.1	-9.86	1	3	0	34	225.361	5	↓ MOL2 SDF SMILES Flexibase

69667773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(cyclopropylmethyl)pro…

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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)	3.34	9.65	-45.6	0	3	-1	31	238.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	10	-10.42	1	3	0	34	239.388	6	↓ MOL2 SDF SMILES Flexibase

69667775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(cyclopropylmethyl)pro…

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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)	3.34	9.55	-45.38	0	3	-1	31	238.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	10	-10.43	1	3	0	34	239.388	6	↓ MOL2 SDF SMILES Flexibase

69667822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-cyclopropyl-1-meth…

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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)	1.13	9.04	-46.84	0	5	-1	71	240.308	6	↓ MOL2 SDF SMILES Flexibase

69667824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-cyclopropyl-1-meth…

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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)	1.13	9.09	-46.47	0	5	-1	71	240.308	6	↓ MOL2 SDF SMILES Flexibase

69670295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazole 3-chloro-4-[(1S)-2-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)	3.11	8.41	-7.67	0	3	0	31	227.739	4	↓ MOL2 SDF SMILES Flexibase

69670299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazole 3-chloro-4-[(1R)-2-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)	3.11	8.47	-7.75	0	3	0	31	227.739	4	↓ MOL2 SDF SMILES Flexibase

69670305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazole 3-chloro-4-[(1S)-2-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)	1.96	7.75	-7.59	0	3	0	31	185.658	3	↓ MOL2 SDF SMILES Flexibase

69670307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazole 3-chloro-4-[(1R)-2-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)	1.96	7.79	-7.36	0	3	0	31	185.658	3	↓ MOL2 SDF SMILES Flexibase

69670314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-5-chloro-4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazole 3-tert-butyl-5-chloro-4-[(1S)-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)	3.77	8.65	-7.66	0	3	0	31	241.766	4	↓ MOL2 SDF SMILES Flexibase

69670317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-5-chloro-4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazole 3-tert-butyl-5-chloro-4-[(1R)-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)	3.77	8.71	-7.69	0	3	0	31	241.766	4	↓ MOL2 SDF SMILES Flexibase

69670323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1S)-2-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)	2.05	7.38	-8.44	0	3	0	31	199.685	3	↓ MOL2 SDF SMILES Flexibase

69670328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1R)-2-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)	2.05	7.44	-8.52	0	3	0	31	199.685	3	↓ MOL2 SDF SMILES Flexibase

69670331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-propyl-1,2,4-triazole 3-chloro-4-[(1S)-2-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)	3.12	8.76	-7.62	0	3	0	31	227.739	5	↓ MOL2 SDF SMILES Flexibase

69670336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-propyl-1,2,4-triazole 3-chloro-4-[(1R)-2-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)	3.12	8.82	-7.64	0	3	0	31	227.739	5	↓ MOL2 SDF SMILES Flexibase

69670347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1S)-2-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)	2.62	8.04	-8.01	0	3	0	31	213.712	4	↓ MOL2 SDF SMILES Flexibase

69670351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1R)-2-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)	2.62	8.04	-8.05	0	3	0	31	213.712	4	↓ MOL2 SDF SMILES Flexibase

69670356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-1-(cyclopropylmethyl)propyl]-5-isopropyl-1,2,4-triazole 3-chloro-4-[(1S)-1-(cyclopropylm…

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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)	3.61	9.41	-7.71	0	3	0	31	241.766	5	↓ MOL2 SDF SMILES Flexibase

69670360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-1-(cyclopropylmethyl)propyl]-5-isopropyl-1,2,4-triazole 3-chloro-4-[(1R)-1-(cyclopropylm…

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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)	3.61	9.39	-7.75	0	3	0	31	241.766	5	↓ MOL2 SDF SMILES Flexibase

69670363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-1-(cyclopropylmethyl)propyl]-1,2,4-triazole 3-chloro-4-[(1S)-1-(cyclopropylm…

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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)	2.46	8.86	-8.19	0	3	0	31	199.685	4	↓ MOL2 SDF SMILES Flexibase

69670366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-1-(cyclopropylmethyl)propyl]-1,2,4-triazole 3-chloro-4-[(1R)-1-(cyclopropylm…

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Activity (Go SEA)

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)	2.46	8.67	-7.55	0	3	0	31	199.685	4	↓ MOL2 SDF SMILES Flexibase

69670368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-1-(cyclopropylmethyl)propyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1S)-1-(cyclopropylm…

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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)	2.55	8.55	-9.06	0	3	0	31	213.712	4	↓ MOL2 SDF SMILES Flexibase

69670372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-1-(cyclopropylmethyl)propyl]-5-methyl-1,2,4-triazole 3-chloro-4-[(1R)-1-(cyclopropylm…

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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)	2.55	8.31	-8.38	0	3	0	31	213.712	4	↓ MOL2 SDF SMILES Flexibase

69670376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-1-(cyclopropylmethyl)propyl]-5-propyl-1,2,4-triazole 3-chloro-4-[(1S)-1-(cyclopropylm…

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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)	3.63	9.71	-7.67	0	3	0	31	241.766	6	↓ MOL2 SDF SMILES Flexibase

69670378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-1-(cyclopropylmethyl)propyl]-5-propyl-1,2,4-triazole 3-chloro-4-[(1R)-1-(cyclopropylm…

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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)	3.63	9.61	-7.66	0	3	0	31	241.766	6	↓ MOL2 SDF SMILES Flexibase

69670392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1S)-1-(cyclopropylmethyl)propyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1S)-1-(cyclopropylm…

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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)	3.12	8.93	-8.05	0	3	0	31	227.739	5	↓ MOL2 SDF SMILES Flexibase

69670398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(1R)-1-(cyclopropylmethyl)propyl]-5-ethyl-1,2,4-triazole 3-chloro-4-[(1R)-1-(cyclopropylm…

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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)	3.12	8.83	-8	0	3	0	31	227.739	5	↓ MOL2 SDF SMILES Flexibase

70103458

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	9.27	-48.83	0	5	-1	71	268.362	7	↓ MOL2 SDF SMILES Flexibase

70103459

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	9.31	-49.23	0	5	-1	71	268.362	7	↓ MOL2 SDF SMILES Flexibase

70103462

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.22	8.71	-49.62	0	5	-1	71	254.335	6	↓ MOL2 SDF SMILES Flexibase

70103463

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.22	8.66	-49.15	0	5	-1	71	254.335	6	↓ MOL2 SDF SMILES Flexibase

70103464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-cyclopropyl-1-meth…

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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)	2.29	10.14	-49.64	0	5	-1	71	282.389	8	↓ MOL2 SDF SMILES Flexibase

70103465

Analogs

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Popular Name: 2-[[4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-cyclopropyl-1-meth…

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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)	2.29	10.33	-48.82	0	5	-1	71	282.389	8	↓ MOL2 SDF SMILES Flexibase

70103468

Analogs

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Popular Name: 2-[[4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-cyclopropyl-1-meth…

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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)	2.27	9.7	-48.69	0	5	-1	71	282.389	7	↓ MOL2 SDF SMILES Flexibase

70103469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-cyclopropyl-1-meth…

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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)	2.27	9.75	-49.08	0	5	-1	71	282.389	7	↓ MOL2 SDF SMILES Flexibase

70103470

Analogs

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Popular Name: 2-[[4-[(1S)-1-(cyclopropylmethyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-(cyclopropylmethyl…

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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	10.15	-48.77	0	5	-1	71	254.335	7	↓ MOL2 SDF SMILES Flexibase

70103471

Analogs

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Popular Name: 2-[[4-[(1R)-1-(cyclopropylmethyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-(cyclopropylmethyl…

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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	10	-46.91	0	5	-1	71	254.335	7	↓ MOL2 SDF SMILES Flexibase

70103472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S)-1-(cyclopropylmethyl)propyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-(cyclopropylmethyl…

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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)	2.29	10.17	-49.24	0	5	-1	71	282.389	8	↓ MOL2 SDF SMILES Flexibase

70103473

Analogs

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Popular Name: 2-[[4-[(1R)-1-(cyclopropylmethyl)propyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-(cyclopropylmethyl…

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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)	2.29	10.07	-49.13	0	5	-1	71	282.389	8	↓ MOL2 SDF SMILES Flexibase

70103476

Analogs

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Popular Name: 2-[[4-[(1S)-1-(cyclopropylmethyl)propyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-(cyclopropylmethyl…

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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)	1.72	9.65	-49.96	0	5	-1	71	268.362	7	↓ MOL2 SDF SMILES Flexibase

70103477

Analogs

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Popular Name: 2-[[4-[(1R)-1-(cyclopropylmethyl)propyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-(cyclopropylmethyl…

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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)	1.72	9.59	-49.51	0	5	-1	71	268.362	7	↓ MOL2 SDF SMILES Flexibase

70103478

Analogs

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Popular Name: 2-[[4-[(1S)-1-(cyclopropylmethyl)propyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-(cyclopropylmethyl…

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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)	2.79	10.95	-48.79	0	5	-1	71	296.416	9	↓ MOL2 SDF SMILES Flexibase

70103479

Analogs

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Popular Name: 2-[[4-[(1R)-1-(cyclopropylmethyl)propyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-(cyclopropylmethyl…

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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)	2.79	10.85	-48.74	0	5	-1	71	296.416	9	↓ MOL2 SDF SMILES Flexibase

70103480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S)-1-(cyclopropylmethyl)propyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-(cyclopropylmethyl…

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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)	2.77	10.87	-50.19	0	5	-1	71	296.416	8	↓ MOL2 SDF SMILES Flexibase

70103481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R)-1-(cyclopropylmethyl)propyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-(cyclopropylmethyl…

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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)	2.77	10.63	-49.11	0	5	-1	71	296.416	8	↓ MOL2 SDF SMILES Flexibase

70104708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-5-chloro-4-[(1S)-1-(cyclopropylmethyl)propyl]-1,2,4-triazole 3-tert-butyl-5-chloro-4-[(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)	4.28	9.45	-7.68	0	3	0	31	255.793	5	↓ MOL2 SDF SMILES Flexibase

70104709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-5-chloro-4-[(1R)-1-(cyclopropylmethyl)propyl]-1,2,4-triazole 3-tert-butyl-5-chloro-4-[(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)	4.28	9.42	-7.71	0	3	0	31	255.793	5	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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