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ZINC Item

Suppliers, Protomers, & Similar Substances

39763735

Analogs

9542025
779217
4411656

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[4-(2-methoxyethyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[4-(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)	2.68	8.56	-13.85	1	8	0	88	442.541	12	↓ MOL2 SDF SMILES Flexibase

45415540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-[(4-isopropylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-isopropyl-acetami 2-[[4-amino-5-[(4-isopropylpheno…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	12.73	-12.84	2	7	0	86	453.612	10	↓ MOL2 SDF SMILES Flexibase

19988435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)aceta 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.74	12.48	-14.98	1	6	0	69	456.587	10	↓ MOL2 SDF SMILES Flexibase

19988439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)aceta 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.74	12.22	-14.83	1	6	0	69	456.587	10	↓ MOL2 SDF SMILES Flexibase

19988443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfa N-[(4-chlorophenyl)methyl]-2-[[5…

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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)	4.97	12.19	-14.7	1	6	0	69	477.005	10	↓ MOL2 SDF SMILES Flexibase

19988447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfa N-[(4-chlorophenyl)methyl]-2-[[5…

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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)	4.97	12.15	-14.47	1	6	0	69	477.005	10	↓ MOL2 SDF SMILES Flexibase

19989012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)me 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.35	10.87	-15.64	1	7	0	78	472.586	11	↓ MOL2 SDF SMILES Flexibase

19989020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)me 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.35	11.15	-15.74	1	7	0	78	472.586	11	↓ MOL2 SDF SMILES Flexibase

19989296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[5-[(1R)-1-(4-fluoro…

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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)	4.29	11.67	-14.32	1	6	0	69	442.56	10	↓ MOL2 SDF SMILES Flexibase

19989300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[5-[(1S)-1-(4-fluoro…

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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)	4.29	11.63	-14.15	1	6	0	69	442.56	10	↓ MOL2 SDF SMILES Flexibase

19989463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)met 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.45	11.64	-15.11	1	6	0	69	460.55	10	↓ MOL2 SDF SMILES Flexibase

19989467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)met 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.45	11.91	-15.27	1	6	0	69	460.55	10	↓ MOL2 SDF SMILES Flexibase

19989841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl] 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.85	12.47	-14.33	1	6	0	69	456.587	10	↓ MOL2 SDF SMILES Flexibase

19989845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl] 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.85	12.47	-14.31	1	6	0	69	456.587	10	↓ MOL2 SDF SMILES Flexibase

19989849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl] 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.85	12.51	-14.54	1	6	0	69	456.587	10	↓ MOL2 SDF SMILES Flexibase

19989853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl] 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.85	12.51	-14.53	1	6	0	69	456.587	10	↓ MOL2 SDF SMILES Flexibase

19990116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acet 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.35	11.59	-15.23	1	6	0	69	442.56	9	↓ MOL2 SDF SMILES Flexibase

19990119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acet 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.35	11.58	-15.25	1	6	0	69	442.56	9	↓ MOL2 SDF SMILES Flexibase

19990122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulf N-[(4-chlorophenyl)methyl]-2-[[5…

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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)	4.58	11.49	-15.01	1	6	0	69	462.978	9	↓ MOL2 SDF SMILES Flexibase

19990125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulf N-[(4-chlorophenyl)methyl]-2-[[5…

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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)	4.58	11.49	-15.01	1	6	0	69	462.978	9	↓ MOL2 SDF SMILES Flexibase

19990598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)m 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	3.96	10.27	-16.06	1	7	0	78	458.559	10	↓ MOL2 SDF SMILES Flexibase

19990601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)m 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	3.96	10.27	-16.06	1	7	0	78	458.559	10	↓ MOL2 SDF SMILES Flexibase

19990806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[5-[(1R)-1-(4-fluoro…

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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)	3.91	10.97	-14.67	1	6	0	69	428.533	9	↓ MOL2 SDF SMILES Flexibase

19990810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[5-[(1S)-1-(4-fluoro…

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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)	3.91	10.97	-14.67	1	6	0	69	428.533	9	↓ MOL2 SDF SMILES Flexibase

19990965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)me 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.07	11.04	-15.56	1	6	0	69	446.523	9	↓ MOL2 SDF SMILES Flexibase

19990968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)me 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.07	11.04	-15.53	1	6	0	69	446.523	9	↓ MOL2 SDF SMILES Flexibase

19991348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.46	11.79	-14.79	1	6	0	69	442.56	9	↓ MOL2 SDF SMILES Flexibase

19991352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl 2-[[5-[(1R)-1-(4-fluorophenoxy)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)	4.46	11.79	-14.87	1	6	0	69	442.56	9	↓ MOL2 SDF SMILES Flexibase

19991356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.46	11.79	-14.88	1	6	0	69	442.56	9	↓ MOL2 SDF SMILES Flexibase

19991359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl 2-[[5-[(1S)-1-(4-fluorophenoxy)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)	4.46	11.79	-14.84	1	6	0	69	442.56	9	↓ MOL2 SDF SMILES Flexibase

19991633

Analogs

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Popular Name: 2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acetam 2-[[5-[(1S)-1-(2-methoxyphenoxy)…

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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)	3.06	10.28	-19.29	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

19991636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acetam 2-[[5-[(1R)-1-(2-methoxyphenoxy)…

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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)	3.06	10.28	-19.32	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

19991639

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-[(4-chlorophenyl)methyl]-2-[[5…

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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)	3.29	10.16	-19.48	1	7	0	78	446.96	9	↓ MOL2 SDF SMILES Flexibase

19991642

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-[(4-chlorophenyl)methyl]-2-[[5…

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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)	3.29	10.16	-19.51	1	7	0	78	446.96	9	↓ MOL2 SDF SMILES Flexibase

19992095

Analogs

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Popular Name: 2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)met 2-[[5-[(1R)-1-(2-methoxyphenoxy)…

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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)	2.67	8.96	-20.58	1	8	0	88	442.541	10	↓ MOL2 SDF SMILES Flexibase

19992098

Analogs

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Popular Name: 2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)met 2-[[5-[(1S)-1-(2-methoxyphenoxy)…

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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)	2.67	8.96	-20.66	1	8	0	88	442.541	10	↓ MOL2 SDF SMILES Flexibase

19992303

Analogs

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Popular Name: N-benzyl-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[5-[(1S)-1-(2-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)	2.62	9.64	-19.23	1	7	0	78	412.515	9	↓ MOL2 SDF SMILES Flexibase

19992306

Analogs

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Popular Name: N-benzyl-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide N-benzyl-2-[[5-[(1R)-1-(2-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)	2.62	9.64	-19.21	1	7	0	78	412.515	9	↓ MOL2 SDF SMILES Flexibase

19992424

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-[(4-fluorophenyl)methyl]-2-[[5…

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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)	2.78	9.71	-20.11	1	7	0	78	430.505	9	↓ MOL2 SDF SMILES Flexibase

19992427

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-[(4-fluorophenyl)methyl]-2-[[5…

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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)	2.78	9.71	-20.1	1	7	0	78	430.505	9	↓ MOL2 SDF SMILES Flexibase

19992711

Analogs

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Popular Name: 2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]a 2-[[5-[(1S)-1-(2-methoxyphenoxy)…

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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)	3.18	10.48	-19.69	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

19992714

Analogs

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Popular Name: 2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]a 2-[[5-[(1R)-1-(2-methoxyphenoxy)…

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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)	3.18	10.48	-19.6	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

19992717

Analogs

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Popular Name: 2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]a 2-[[5-[(1S)-1-(2-methoxyphenoxy)…

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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)	3.18	10.47	-19.63	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

19992720

Analogs

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Popular Name: 2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]a 2-[[5-[(1R)-1-(2-methoxyphenoxy)…

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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)	3.18	10.47	-19.7	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

19992988

Analogs

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Popular Name: 2-[[4-ethyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acetami 2-[[4-ethyl-5-[(1R)-1-(2-methoxy…

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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)	3.44	11.2	-18.92	1	7	0	78	440.569	10	↓ MOL2 SDF SMILES Flexibase

19992991

Analogs

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Popular Name: 2-[[4-ethyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolylmethyl)acetami 2-[[4-ethyl-5-[(1S)-1-(2-methoxy…

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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)	3.44	11.2	-18.92	1	7	0	78	440.569	10	↓ MOL2 SDF SMILES Flexibase

19992993

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfany N-[(4-chlorophenyl)methyl]-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)	3.67	11.05	-19.24	1	7	0	78	460.987	10	↓ MOL2 SDF SMILES Flexibase

19992996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfany N-[(4-chlorophenyl)methyl]-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)	3.67	11.05	-19.25	1	7	0	78	460.987	10	↓ MOL2 SDF SMILES Flexibase

19993416

Analogs

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Popular Name: 2-[[4-ethyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)meth 2-[[4-ethyl-5-[(1R)-1-(2-methoxy…

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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)	3.05	9.85	-20.39	1	8	0	88	456.568	11	↓ MOL2 SDF SMILES Flexibase

19993419

Analogs

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Popular Name: 2-[[4-ethyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)meth 2-[[4-ethyl-5-[(1S)-1-(2-methoxy…

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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)	3.05	9.85	-20.38	1	8	0	88	456.568	11	↓ MOL2 SDF SMILES Flexibase

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