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ZINC Item

Suppliers, Protomers, & Similar Substances

39763772

Analogs

1124533

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-butanamid (2S)-2-[[5-[(4-methoxyphenoxy)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)	4.19	11.76	-23.45	1	8	0	91	481.603	10	↓ MOL2 SDF SMILES Flexibase

39763773

Analogs

1124533

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-butanamid (2R)-2-[[5-[(4-methoxyphenoxy)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)	4.19	11.79	-21.57	1	8	0	91	481.603	10	↓ MOL2 SDF SMILES Flexibase

33817349

Analogs

9526169

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.08	12.86	-18.46	1	9	0	108	509.613	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	11.79	-44.44	0	9	-1	115	508.605	11	↓ MOL2 SDF SMILES Flexibase

33817350

Analogs

9526169

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.08	12.89	-18.94	1	9	0	108	509.613	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	11.82	-45.17	0	9	-1	115	508.605	11	↓ MOL2 SDF SMILES Flexibase

33817351

Analogs

9526169

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.29	13.76	-21.56	1	9	0	108	523.64	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	12.69	-54.68	0	9	-1	115	522.632	12	↓ MOL2 SDF SMILES Flexibase

33817352

Analogs

9526169

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.29	13.79	-21.99	1	9	0	108	523.64	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	12.71	-55.44	0	9	-1	115	522.632	12	↓ MOL2 SDF SMILES Flexibase

33817353

Analogs

9526171

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide 2-[[5-[(1S)-1-(4-chlorophenoxy)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)	4.31	12.19	-20.04	1	7	0	82	471.995	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	11.11	-47.37	0	7	-1	88	470.987	8	↓ MOL2 SDF SMILES Flexibase

33817354

Analogs

9526171

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide 2-[[5-[(1R)-1-(4-chlorophenoxy)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)	4.31	12.16	-19.39	1	7	0	82	471.995	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	11.08	-46.47	0	7	-1	88	470.987	8	↓ MOL2 SDF SMILES Flexibase

33817355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.53	13.53	-18.33	1	9	0	108	523.64	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	12.46	-44.31	0	9	-1	115	522.632	11	↓ MOL2 SDF SMILES Flexibase

33817356

Analogs

9526170

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.53	13.56	-18.81	1	9	0	108	523.64	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	12.49	-45.21	0	9	-1	115	522.632	11	↓ MOL2 SDF SMILES Flexibase

19988343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl) 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)	4.01	11.99	-16.26	1	7	0	82	469.567	8	↓ MOL2 SDF SMILES Flexibase

19988348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl) 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)	4.01	12.02	-16.83	1	7	0	82	469.567	8	↓ MOL2 SDF SMILES Flexibase

19988353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide 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)	3.79	11.71	-19.83	1	7	0	82	455.54	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	10.63	-46.72	0	7	-1	88	454.532	8	↓ MOL2 SDF SMILES Flexibase

19988357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide 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)	3.79	11.74	-20.47	1	7	0	82	455.54	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	10.66	-47.65	0	7	-1	88	454.532	8	↓ MOL2 SDF SMILES Flexibase

19996011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2R)-2-[[5-[(1R)-1-(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)	4.11	12.85	-26.8	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

19996014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2S)-2-[[5-[(1R)-1-(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)	4.11	12.81	-28.81	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

19996017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2R)-2-[[5-[(1S)-1-(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)	4.11	12.84	-28.04	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

19996020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2S)-2-[[5-[(1S)-1-(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)	4.11	12.85	-26.92	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

19996031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2S)-2-[[5-[(1S)-1-(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)	3.61	12.25	-23.2	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

19996035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2S)-2-[[5-[(1R)-1-(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)	3.61	12.25	-22.96	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

19996039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2R)-2-[[5-[(1S)-1-(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)	3.61	12.25	-22.83	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

19996042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2R)-2-[[5-[(1R)-1-(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)	3.61	12.28	-23.82	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

19996298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulf N-(4,5-dimethylthiazol-2-yl)-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)	3.69	12.93	-24.15	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

19996302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulf N-(4,5-dimethylthiazol-2-yl)-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)	3.69	12.96	-24.75	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

19996305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2S)-2-[[5-[(1S)-1-(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)	3.83	12.54	-19.29	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

19996308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2S)-2-[[5-[(1R)-1-(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)	3.83	12.54	-19.21	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

19996312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2R)-2-[[5-[(1S)-1-(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)	3.83	12.54	-19.08	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

19996316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2R)-2-[[5-[(1R)-1-(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)	3.83	12.57	-19.8	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

19996319

Analogs

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

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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)	4.05	13.62	-23.64	1	8	0	91	509.657	9	↓ MOL2 SDF SMILES Flexibase

19996324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl (2S)-N-(4,5-dimethylthiazol-2-yl…

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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)	4.05	13.62	-23.43	1	8	0	91	509.657	9	↓ MOL2 SDF SMILES Flexibase

19996328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl (2R)-N-(4,5-dimethylthiazol-2-yl…

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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)	4.05	13.62	-23.39	1	8	0	91	509.657	9	↓ MOL2 SDF SMILES Flexibase

19996332

Analogs

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

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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)	4.05	13.65	-24.25	1	8	0	91	509.657	9	↓ MOL2 SDF SMILES Flexibase

19996779

Analogs

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Popular Name: 2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl 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)	3.47	11.87	-20.71	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

19996782

Analogs

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Popular Name: 2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl 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)	3.47	11.84	-20	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

19996785

Analogs

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Popular Name: 2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamid 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)	3.24	11.55	-23.66	1	8	0	91	467.576	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	10.48	-52.23	0	8	-1	97	466.568	9	↓ MOL2 SDF SMILES Flexibase

19996788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamid 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)	3.24	11.58	-24.29	1	8	0	91	467.576	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	10.51	-53.25	0	8	-1	97	466.568	9	↓ MOL2 SDF SMILES Flexibase

20003494

Analogs

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Popular Name: (2R)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2R)-2-[[5-[(1R)-1-(3-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)	4.53	12.26	-25.5	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

20003497

Analogs

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Popular Name: (2S)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2S)-2-[[5-[(1R)-1-(3-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)	4.53	12.23	-27.41	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

20003500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2R)-2-[[5-[(1S)-1-(3-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)	4.53	12.28	-25.11	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

20003503

Analogs

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Popular Name: (2S)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2S)-2-[[5-[(1S)-1-(3-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)	4.53	12.7	-21.92	1	8	0	91	495.63	10	↓ MOL2 SDF SMILES Flexibase

20003511

Analogs

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Popular Name: (2S)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2S)-2-[[5-[(1S)-1-(3-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)	4.03	11.69	-20.77	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

20003515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2S)-2-[[5-[(1R)-1-(3-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)	4.03	11.66	-21.87	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

20003518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2R)-2-[[5-[(1S)-1-(3-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)	4.03	11.66	-20.1	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

20003521

Analogs

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Popular Name: (2R)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-pro (2R)-2-[[5-[(1R)-1-(3-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)	4.03	11.69	-22.77	1	8	0	91	481.603	9	↓ MOL2 SDF SMILES Flexibase

20003754

Analogs

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Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulf N-(4,5-dimethylthiazol-2-yl)-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)	4.11	12.37	-23.72	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

20003756

Analogs

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Popular Name: N-(4,5-dimethylthiazol-2-yl)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulf N-(4,5-dimethylthiazol-2-yl)-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)	4.11	12.37	-23.68	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

20003759

Analogs

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Popular Name: (2S)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2S)-2-[[5-[(1S)-1-(3-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)	4.25	11.98	-16.74	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

20003762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2S)-2-[[5-[(1R)-1-(3-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)	4.25	11.98	-18.81	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

20003765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2R)-2-[[5-[(1S)-1-(3-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)	4.25	11.96	-16.19	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

20003768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol (2R)-2-[[5-[(1R)-1-(3-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)	4.25	11.98	-18.8	1	8	0	91	495.63	9	↓ MOL2 SDF SMILES Flexibase

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