ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12214025

Analogs

12214026
12214027
12214029
12214108
12214109

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-se 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetr…

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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)	4.50	-0.28	-11.41	1	5	0	60	392.594	7	↓ MOL2 SDF SMILES Flexibase

12214026

Analogs

12214027
12214029
12214108
12214109
12214111

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-se 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetr…

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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)	4.50	-0.35	-11.36	1	5	0	60	392.594	7	↓ MOL2 SDF SMILES Flexibase

12214027

Analogs

12214029
12214108
12214109
12214111
12214112

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-se 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetr…

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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)	4.50	-0.28	-11.38	1	5	0	60	392.594	7	↓ MOL2 SDF SMILES Flexibase

12214029

Analogs

12214108
12214109
12214111
12214112
21280285

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-se 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetr…

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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)	4.50	-0.35	-11.4	1	5	0	60	392.594	7	↓ MOL2 SDF SMILES Flexibase

12214030

Analogs

12214031
12214037
12214039
9944368
9944369

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]su N,N-diethyl-2-[[5-[(5R)-5-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	1.14	-11.37	0	5	0	51	392.594	7	↓ MOL2 SDF SMILES Flexibase

12214031

Analogs

12214037
12214039
12214030
9944368

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]su N,N-diethyl-2-[[5-[(5S)-5-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	1.21	-11.28	0	5	0	51	392.594	7	↓ MOL2 SDF SMILES Flexibase

12214033

Analogs

12214034
12214035
12214036
22250206
22250211

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-butyl-2-[[5-[(5S)-5-ethyl-4,5,…

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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)	4.73	-0.96	-11.36	1	5	0	60	392.594	8	↓ MOL2 SDF SMILES Flexibase

12214034

Analogs

12214035
12214036
22250206
22250211
23431040

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-butyl-2-[[5-[(5R)-5-ethyl-4,5,…

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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)	4.73	-1.03	-11.42	1	5	0	60	392.594	8	↓ MOL2 SDF SMILES Flexibase

12214035

Analogs

12214036
22250206
22250211
23431040
23431045

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-is 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetr…

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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)	4.94	-0.72	-11.35	1	5	0	60	406.621	8	↓ MOL2 SDF SMILES Flexibase

12214036

Analogs

12214033
12214034
12214035

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-is 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetr…

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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)	4.94	-0.65	-11.31	1	5	0	60	406.621	8	↓ MOL2 SDF SMILES Flexibase

12214037

Analogs

12214039
12214030
12214031
9944368

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-ethyl-2-[[5-[(5S)-5-ethyl-4,5,…

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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)	3.67	-1.16	-11.57	1	5	0	60	364.54	6	↓ MOL2 SDF SMILES Flexibase

12214039

Analogs

12214030
12214031
12214037

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfan N-ethyl-2-[[5-[(5R)-5-ethyl-4,5,…

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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)	3.67	-1.23	-11.69	1	5	0	60	364.54	6	↓ MOL2 SDF SMILES Flexibase

12214045

Analogs

12214046
5776277
5776285

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N- 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetr…

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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)	4.88	1.5	-10.84	0	5	0	51	420.648	7	↓ MOL2 SDF SMILES Flexibase

12214046

Analogs

5776277
5776285

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N- 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetr…

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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)	4.88	1.57	-10.73	0	5	0	51	420.648	7	↓ MOL2 SDF SMILES Flexibase

12214084

Analogs

12214086

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)	3.76	-0.17	-14.96	1	7	0	86	450.63	11	↓ MOL2 SDF SMILES Flexibase

12214086

Analogs

12214084

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)	3.76	-0.24	-15.06	1	7	0	86	450.63	11	↓ MOL2 SDF SMILES Flexibase

12214087

Analogs

12214089
12214090
12214091
21285003
21285007

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[( 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetr…

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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)	3.60	-1.2	-11.33	1	6	0	69	408.593	8	↓ MOL2 SDF SMILES Flexibase

12214089

Analogs

12214090
12214091
21285003
21285007
21285010

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[( 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetr…

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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)	3.60	-1.2	-11.31	1	6	0	69	408.593	8	↓ MOL2 SDF SMILES Flexibase

12214090

Analogs

12214091
21285003
21285007
21285010
21285014

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[( 2-[[5-[(5R)-5-ethyl-4,5,6,7-tetr…

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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)	3.60	-1.13	-11.33	1	6	0	69	408.593	8	↓ MOL2 SDF SMILES Flexibase

12214091

Analogs

21285003
21285007
21285010
21285014
12214087

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[( 2-[[5-[(5S)-5-ethyl-4,5,6,7-tetr…

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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)	3.60	-1.13	-11.34	1	6	0	69	408.593	8	↓ MOL2 SDF SMILES Flexibase

12214108

Analogs

12214109
12214111
12214112
12214025
12214026

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4 N-[(1S)-1,2-dimethylpropyl]-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)	4.74	0.11	-11.25	1	5	0	60	406.621	7	↓ MOL2 SDF SMILES Flexibase

12214109

Analogs

12214111
12214112
12214108
12214025
12214026

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4 N-[(1S)-1,2-dimethylpropyl]-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)	4.74	-0.05	-11.11	1	5	0	60	406.621	7	↓ MOL2 SDF SMILES Flexibase

12214111

Analogs

12214112
12214108
12214109
12214025

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4 N-[(1R)-1,2-dimethylpropyl]-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)	4.74	-0.09	-11.03	1	5	0	60	406.621	7	↓ MOL2 SDF SMILES Flexibase

12214112

Analogs

12214108
12214109
12214111

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4 N-[(1R)-1,2-dimethylpropyl]-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)	4.74	-0.09	-11.07	1	5	0	60	406.621	7	↓ MOL2 SDF SMILES Flexibase

12214159

Analogs

12214160
12214161
12214162
19297722
57851720

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl] (2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7…

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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)	3.46	0.91	-11.2	0	5	0	51	378.567	5	↓ MOL2 SDF SMILES Flexibase

12214160

Analogs

12214161
12214162
19297722
57851720
57851722

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl] (2S)-2-[[5-[(5S)-5-ethyl-4,5,6,7…

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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)	3.46	0.8	-11.38	0	5	0	51	378.567	5	↓ MOL2 SDF SMILES Flexibase

12214161

Analogs

12214162
19297722
57851720
57851722
57851726

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl] (2R)-2-[[5-[(5R)-5-ethyl-4,5,6,7…

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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)	3.46	0.82	-11.27	0	5	0	51	378.567	5	↓ MOL2 SDF SMILES Flexibase

12214162

Analogs

19297722
57851720
57851722
57851726
57851730

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl] (2R)-2-[[5-[(5S)-5-ethyl-4,5,6,7…

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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)	3.46	0.8	-11.44	0	5	0	51	378.567	5	↓ MOL2 SDF SMILES Flexibase

12214283

Analogs

12214284
21279311
21279314
23499801
23499804

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3- N-(2-cyanoethyl)-2-[[5-[(5R)-5-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)	2.99	12.27	-16.6	0	6	0	75	403.577	7	↓ MOL2 SDF SMILES Flexibase

12214284

Analogs

21279311
21279314
23499801
23499804
5776254

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3- N-(2-cyanoethyl)-2-[[5-[(5S)-5-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)	2.99	12.27	-16.61	0	6	0	75	403.577	7	↓ MOL2 SDF SMILES Flexibase

12214326

Analogs

12214328
12214329
12214330
23469545

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-tert-butyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3 (2S)-N-tert-butyl-2-[[5-[(5R)-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)	4.84	-0.07	-10.56	1	5	0	60	406.621	6	↓ MOL2 SDF SMILES Flexibase

12214328

Analogs

12214329
12214330
23469545
12214326

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-tert-butyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3 (2S)-N-tert-butyl-2-[[5-[(5S)-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)	4.84	-0.08	-10.55	1	5	0	60	406.621	6	↓ MOL2 SDF SMILES Flexibase

12214329

Analogs

12214330
23469545
12214326
12214328

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-tert-butyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3 (2R)-N-tert-butyl-2-[[5-[(5R)-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)	4.84	-0.08	-10.52	1	5	0	60	406.621	6	↓ MOL2 SDF SMILES Flexibase

12214330

Analogs

23469545
12214326
12214328
12214329

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-tert-butyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3 (2R)-N-tert-butyl-2-[[5-[(5S)-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)	4.84	-0.02	-10.56	1	5	0	60	406.621	6	↓ MOL2 SDF SMILES Flexibase

12214396

Analogs

12214397
5776374
5776376
10440258

Draw Identity 99% 90% 80% 70%

Popular Name: N-(butylcarbamoyl)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol- N-(butylcarbamoyl)-2-[[5-[(5S)-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)	4.38	-2.04	-19.5	2	7	0	89	435.619	8	↓ MOL2 SDF SMILES Flexibase

12214397

Analogs

5776374
5776376
12214396

Draw Identity 99% 90% 80% 70%

Popular Name: N-(butylcarbamoyl)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol- N-(butylcarbamoyl)-2-[[5-[(5R)-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)	4.38	-2.11	-19.49	2	7	0	89	435.619	8	↓ MOL2 SDF SMILES Flexibase

67944111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pr N-[3-[[5-[(5R)-5-ethyl-4,5,6,7-t…

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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)	3.60	10.38	-16.84	1	5	0	60	378.567	7	↓ MOL2 SDF SMILES Flexibase

67944113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pr N-[3-[[5-[(5S)-5-ethyl-4,5,6,7-t…

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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)	3.60	10.38	-16.83	1	5	0	60	378.567	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90186
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 = 90186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90186&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": "90186"        

    });
</script>

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