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ZINC Item

Suppliers, Protomers, & Similar Substances

10499234

Analogs

10499235

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydrobenzothiophene-2-carboxamide N-[(1-phenylpyrazol-4-yl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	-0.9	-12.05	1	4	0	46	335.432	4	↓ MOL2 SDF SMILES Flexibase

10499235

Analogs

10499234

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydrobenzothiophene-2-carboxamide N-[(1-phenylpyrazol-4-yl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	-0.89	-12.23	1	4	0	46	335.432	4	↓ MOL2 SDF SMILES Flexibase

50666758

Analogs

25391857
25391862
25391900
25391906

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[2-oxo-2-(prop-2-ynylamin…

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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	4.13	-10.52	2	4	0	58	274.345	4	↓ MOL2 SDF SMILES Flexibase

50666760

Analogs

25391857
25391862
25391900
25391906

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[2-oxo-2-(prop-2-ynylamin…

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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	4.12	-10.93	2	4	0	58	274.345	4	↓ MOL2 SDF SMILES Flexibase

11535344

Analogs

11535345

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,3-dihydrobenzothiophen-2-ylcarbonylaminomethyl)phenyl]furan-2-carboxamide N-[4-(2,3-dihydrobenzothiophen-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)	3.00	-2.18	-14.58	2	5	0	71	378.453	5	↓ MOL2 SDF SMILES Flexibase

11535345

Analogs

11535344

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,3-dihydrobenzothiophen-2-ylcarbonylaminomethyl)phenyl]furan-2-carboxamide N-[4-(2,3-dihydrobenzothiophen-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)	3.00	-2.14	-14.07	2	5	0	71	378.453	5	↓ MOL2 SDF SMILES Flexibase

11807126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-methoxybenzothiazol-2-yl)-2,3-dihydrobenzothiophene-2-carboxamide N-(6-methoxybenzothiazol-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)	3.74	-2.21	-14.35	1	4	0	51	342.445	3	↓ MOL2 SDF SMILES Flexibase

11807128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-methoxybenzothiazol-2-yl)-2,3-dihydrobenzothiophene-2-carboxamide N-(6-methoxybenzothiazol-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)	3.74	-2.23	-15.53	1	4	0	51	342.445	3	↓ MOL2 SDF SMILES Flexibase

11810192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,5-dimethyl-3-thienyl)thiazol-2-yl]-2,3-dihydrobenzothiophene-2-carboxamide N-[4-(2,5-dimethyl-3-thienyl)thi…

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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	-1.62	-10.44	1	3	0	42	372.54	3	↓ MOL2 SDF SMILES Flexibase

11810194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,5-dimethyl-3-thienyl)thiazol-2-yl]-2,3-dihydrobenzothiophene-2-carboxamide N-[4-(2,5-dimethyl-3-thienyl)thi…

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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	-1.64	-11.35	1	3	0	42	372.54	3	↓ MOL2 SDF SMILES Flexibase

11836559

Analogs

11836560
25083184
25083189

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-(4-methylsulfanylphenyl)-2,3-dihydrobenzothiophene-2-carboxamide 6-methyl-N-(4-methylsulfanylphen…

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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	-0.92	-10.69	1	2	0	29	315.463	3	↓ MOL2 SDF SMILES Flexibase

11836560

Analogs

25083184
25083189
11836559

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-(4-methylsulfanylphenyl)-2,3-dihydrobenzothiophene-2-carboxamide 6-methyl-N-(4-methylsulfanylphen…

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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	-0.92	-10.97	1	2	0	29	315.463	3	↓ MOL2 SDF SMILES Flexibase

11837085

Analogs

11837086
9796420
9796422

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-6-methyl-2,3-dihydrobenzothiophene-2-carboxamide N-[[4-(difluoromethoxy)phenyl]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)	3.89	-0.35	-12.12	1	3	0	38	349.402	5	↓ MOL2 SDF SMILES Flexibase

11837086

Analogs

11837085
9796420
9796422

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-6-methyl-2,3-dihydrobenzothiophene-2-carboxamide N-[[4-(difluoromethoxy)phenyl]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)	3.89	-0.33	-11.39	1	3	0	38	349.402	5	↓ MOL2 SDF SMILES Flexibase

11837218

Analogs

11837219

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-[[2-(2-thienyl)oxazol-4-yl]methyl]-2,3-dihydrobenzothiophene-2-carboxamide 6-methyl-N-[[2-(2-thienyl)oxazol…

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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)	3.51	-3.84	-14.34	1	4	0	55	356.472	4	↓ MOL2 SDF SMILES Flexibase

11837219

Analogs

11837218

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-N-[[2-(2-thienyl)oxazol-4-yl]methyl]-2,3-dihydrobenzothiophene-2-carboxamide 6-methyl-N-[[2-(2-thienyl)oxazol…

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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)	3.51	-3.81	-12.01	1	4	0	55	356.472	4	↓ MOL2 SDF SMILES Flexibase

11837254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-benzothiazol-2-yl-2-furyl)methyl]-2,3-dihydrobenzothiophene-2-carboxamide N-[(5-benzothiazol-2-yl-2-furyl)…

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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)	4.59	9.71	-13.3	1	4	0	55	392.505	4	↓ MOL2 SDF SMILES Flexibase

11837255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-benzothiazol-2-yl-2-furyl)methyl]-2,3-dihydrobenzothiophene-2-carboxamide N-[(5-benzothiazol-2-yl-2-furyl)…

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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)	4.59	9.7	-15.29	1	4	0	55	392.505	4	↓ MOL2 SDF SMILES Flexibase

36130391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-cyclopropyl-N-(2-hydroxye…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	5.36	-9.78	1	3	0	41	263.362	4	↓ MOL2 SDF SMILES Flexibase

36130392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-cyclopropyl-N-(2-hydroxye…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	5.44	-10.31	1	3	0	41	263.362	4	↓ MOL2 SDF SMILES Flexibase

21531348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[4-(1,3-benzoxazol-2-yl)p…

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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)	4.87	8.81	-19.18	1	4	0	55	372.449	3	↓ MOL2 SDF SMILES Flexibase

21531350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[4-(1,3-benzoxazol-2-yl)p…

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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)	4.87	8.82	-17.23	1	4	0	55	372.449	3	↓ MOL2 SDF SMILES Flexibase

36338224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S)-2,3-dihydrobenzothiophene-2-carbonyl]amino]-2-methyl-pentanoic (2S)-2-[[(2S)-2,3-dihydrobenzoth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	8.33	-53.58	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase

36338225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2S)-2,3-dihydrobenzothiophene-2-carbonyl]amino]-2-methyl-pentanoic (2R)-2-[[(2S)-2,3-dihydrobenzoth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	8.33	-57.45	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase

36338226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R)-2,3-dihydrobenzothiophene-2-carbonyl]amino]-2-methyl-pentanoic (2S)-2-[[(2R)-2,3-dihydrobenzoth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	8.32	-57.3	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase

36338227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2R)-2,3-dihydrobenzothiophene-2-carbonyl]amino]-2-methyl-pentanoic (2R)-2-[[(2R)-2,3-dihydrobenzoth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	8.32	-53.87	1	4	-1	69	292.38	5	↓ MOL2 SDF SMILES Flexibase

22681484

Analogs

25384117
25384122
25384126
25384130
25384225

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2S)-2-(4-methyl-1-piper…

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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)	4.12	12.17	-41.72	2	3	1	34	387.594	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	10.01	-7.53	1	3	0	32	386.586	5	↓ MOL2 SDF SMILES Flexibase

22681488

Analogs

25384117
25384122
25384126
25384130
25384225

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2R)-2-(4-methyl-1-piper…

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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)	4.12	11.59	-50.5	2	3	1	34	387.594	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.46	-10.4	1	3	0	32	386.586	5	↓ MOL2 SDF SMILES Flexibase

22681491

Analogs

25384117
25384122
25384126
25384130
25384225

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2S)-2-(4-methyl-1-piper…

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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)	4.12	11.47	-50.02	2	3	1	34	387.594	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.23	-10.26	1	3	0	32	386.586	5	↓ MOL2 SDF SMILES Flexibase

22681495

Analogs

25384117
25384122
25384126
25384130
25384225

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2R)-2-(4-methyl-1-piper…

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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)	4.12	11.61	-46.73	2	3	1	34	387.594	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.47	-9.33	1	3	0	32	386.586	5	↓ MOL2 SDF SMILES Flexibase

22683012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2R)-2-dimethylamino-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)	3.21	9.99	-52.27	2	3	1	34	345.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.63	-10.68	1	3	0	32	344.455	5	↓ MOL2 SDF SMILES Flexibase

22683016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2S)-2-dimethylamino-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)	3.21	9.95	-54.22	2	3	1	34	345.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.6	-10.28	1	3	0	32	344.455	5	↓ MOL2 SDF SMILES Flexibase

22683020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2R)-2-dimethylamino-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)	3.21	10.64	-52.54	2	3	1	34	345.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8.4	-10.62	1	3	0	32	344.455	5	↓ MOL2 SDF SMILES Flexibase

22683024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2S)-2-dimethylamino-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)	3.21	10.2	-48.32	2	3	1	34	345.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8.1	-13.18	1	3	0	32	344.455	5	↓ MOL2 SDF SMILES Flexibase

22684695

Analogs

25383080
25383084
25383088
25383092
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2S)-2-dimethylamino-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)	3.98	11.56	-45.37	2	3	1	34	355.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.46	-10.22	1	3	0	32	354.519	6	↓ MOL2 SDF SMILES Flexibase

22684699

Analogs

25383080
25383084
25383088
25383092
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2R)-2-dimethylamino-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)	3.98	12	-47.01	2	3	1	34	355.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.73	-10.43	1	3	0	32	354.519	6	↓ MOL2 SDF SMILES Flexibase

22684703

Analogs

25383080
25383084
25383088
25383092
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2S)-2-dimethylamino-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)	3.98	11.56	-44.88	2	3	1	34	355.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.47	-10.57	1	3	0	32	354.519	6	↓ MOL2 SDF SMILES Flexibase

22684707

Analogs

25383080
25383084
25383088
25383092
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2R)-2-dimethylamino-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)	3.98	11.99	-50.02	2	3	1	34	355.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.72	-11.1	1	3	0	32	354.519	6	↓ MOL2 SDF SMILES Flexibase

22685146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1S,2R)-2-methylcyclohex…

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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	9.11	-9.9	1	2	0	29	275.417	2	↓ MOL2 SDF SMILES Flexibase

22685148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S,2S)-2-methylcyclohexyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1S,2S)-2-methylcyclohex…

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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	8.69	-10.12	1	2	0	29	275.417	2	↓ MOL2 SDF SMILES Flexibase

22685151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R,2R)-2-methylcyclohexyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1R,2R)-2-methylcyclohex…

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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	8.69	-10.12	1	2	0	29	275.417	2	↓ MOL2 SDF SMILES Flexibase

22685153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R,2S)-2-methylcyclohexyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1R,2S)-2-methylcyclohex…

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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	9.11	-9.23	1	2	0	29	275.417	2	↓ MOL2 SDF SMILES Flexibase

12536422

Analogs

12536423
25393110
25393115
25393119
25393124

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-methyl-N-(3-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2S)-6-methyl-N-(3-pyridylmethyl…

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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)	2.04	7.02	-11.1	1	3	0	42	284.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.3	-42.45	2	3	1	43	285.392	3	↓ MOL2 SDF SMILES Flexibase

12536423

Analogs

25393110
25393115
25393119
25393124
25393207

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-methyl-N-(3-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2R)-6-methyl-N-(3-pyridylmethyl…

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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)	2.04	7.04	-9.34	1	3	0	42	284.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.32	-41.6	2	3	1	43	285.392	3	↓ MOL2 SDF SMILES Flexibase

12536612

Analogs

12536613
12536614
12536615

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1R)-1-(2-pyridyl)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)	2.24	7.39	-9.72	1	3	0	42	284.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.73	-40.24	2	3	1	43	285.392	3	↓ MOL2 SDF SMILES Flexibase

12536613

Analogs

12536614
12536615
12536612

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(1S)-1-(2-pyridyl)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)	2.24	7.39	-9.67	1	3	0	42	284.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.73	-41.26	2	3	1	43	285.392	3	↓ MOL2 SDF SMILES Flexibase

12536614

Analogs

12536615
12536612
12536613

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(1R)-1-(2-pyridyl)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)	2.24	7.41	-9.48	1	3	0	42	284.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.75	-40.57	2	3	1	43	285.392	3	↓ MOL2 SDF SMILES Flexibase

12536615

Analogs

12536612
12536613
12536614

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(2-pyridyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(1S)-1-(2-pyridyl)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)	2.24	7.41	-9.55	1	3	0	42	284.384	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.75	-39.9	2	3	1	43	285.392	3	↓ MOL2 SDF SMILES Flexibase

22687501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[[(2R)-4-benzylmorpholin-…

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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)	2.72	7.34	-11.05	1	4	0	42	368.502	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	9.68	-48.44	2	4	1	43	369.51	5	↓ MOL2 SDF SMILES Flexibase

22687505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[[(2S)-4-benzylmorpholin-…

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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)	2.72	7.4	-11.03	1	4	0	42	368.502	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	9.75	-49.03	2	4	1	43	369.51	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8586
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 = 8586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=8586&filter.purchasability=annotated

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<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": "8586"        

    });
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