ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12233248

Analogs

12233253

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxo-phenyl-BLAHyl)acetamide N-(5-methyl-1,3,4-thiadiazol-2-y…

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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)	1.15	-1.79	-20.42	1	9	0	108	425.499	4	↓ MOL2 SDF SMILES Flexibase

12233253

Analogs

12233248

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxo-phenyl-BLAHyl)acetamide N-(5-methyl-1,3,4-thiadiazol-2-y…

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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)	1.15	-1.82	-19.72	1	9	0	108	425.499	4	↓ MOL2 SDF SMILES Flexibase

12233440

Analogs

12233443

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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)	1.31	-1.08	-18.31	1	9	0	108	443.489	4	↓ MOL2 SDF SMILES Flexibase

12233443

Analogs

12233440

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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)	1.31	-1.08	-18.17	1	9	0	108	443.489	4	↓ MOL2 SDF SMILES Flexibase

14008466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(oxo-phenyl-BLAHyl)acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	2.53	9.9	-18.02	1	9	0	108	471.593	6	↓ MOL2 SDF SMILES Flexibase

14008468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(oxo-phenyl-BLAHyl)acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	2.53	9.89	-17.94	1	9	0	108	471.593	6	↓ MOL2 SDF SMILES Flexibase

14010552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(m-tolyl-oxo-BLAHyl)acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	3.17	10.55	-18	1	9	0	108	485.62	6	↓ MOL2 SDF SMILES Flexibase

14010556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(m-tolyl-oxo-BLAHyl)acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	3.17	10.55	-17.88	1	9	0	108	485.62	6	↓ MOL2 SDF SMILES Flexibase

14011466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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)	2.01	9.06	-19.34	1	9	0	108	459.944	4	↓ MOL2 SDF SMILES Flexibase

14011469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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)	2.01	9.07	-19.02	1	9	0	108	459.944	4	↓ MOL2 SDF SMILES Flexibase

14011472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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)	3.40	10.4	-17.63	1	9	0	108	506.038	6	↓ MOL2 SDF SMILES Flexibase

14011475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3-chlorophenyl)-oxo-BLAHyl]-…

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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)	3.40	10.4	-17.29	1	9	0	108	506.038	6	↓ MOL2 SDF SMILES Flexibase

14012134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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)	1.83	9.07	-18.09	1	9	0	108	459.944	4	↓ MOL2 SDF SMILES Flexibase

14012136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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)	1.83	9.07	-17.98	1	9	0	108	459.944	4	↓ MOL2 SDF SMILES Flexibase

14012138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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	10.41	-16.33	1	9	0	108	506.038	6	↓ MOL2 SDF SMILES Flexibase

14012140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(4-chlorophenyl)-oxo-BLAHyl]-…

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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	10.41	-16.22	1	9	0	108	506.038	6	↓ MOL2 SDF SMILES Flexibase

14012784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-fluorophenyl)-oxo-BLAHyl]acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	2.69	9.97	-16.55	1	9	0	108	489.583	6	↓ MOL2 SDF SMILES Flexibase

14012787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-fluorophenyl)-oxo-BLAHyl]acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	2.69	9.96	-16.47	1	9	0	108	489.583	6	↓ MOL2 SDF SMILES Flexibase

14013560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3,4-dimethylphenyl)-oxo-BLAH…

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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)	2.18	9.76	-19.84	1	9	0	108	453.553	4	↓ MOL2 SDF SMILES Flexibase

14013563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3,4-dimethylphenyl)-oxo-BLAH…

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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)	2.18	9.75	-19.71	1	9	0	108	453.553	4	↓ MOL2 SDF SMILES Flexibase

14013565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3,4-dimethylphenyl)-oxo-BLAH…

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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)	3.57	11.1	-18.03	1	9	0	108	499.647	6	↓ MOL2 SDF SMILES Flexibase

14013567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(3,4-dimethylphenyl)-oxo-BLAH…

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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)	3.57	11.09	-17.99	1	9	0	108	499.647	6	↓ MOL2 SDF SMILES Flexibase

14014497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(2,4-dimethylphenyl)-oxo-BLAH…

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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)	2.18	10.03	-19.52	1	9	0	108	453.553	4	↓ MOL2 SDF SMILES Flexibase

14014499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(2,4-dimethylphenyl)-oxo-BLAH…

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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)	2.18	10.42	-19.31	1	9	0	108	453.553	4	↓ MOL2 SDF SMILES Flexibase

14014502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(2,4-dimethylphenyl)-oxo-BLAH…

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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)	3.57	11.76	-17.52	1	9	0	108	499.647	6	↓ MOL2 SDF SMILES Flexibase

14014505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethylphenyl)-oxo-BLAHyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 2-[(2,4-dimethylphenyl)-oxo-BLAH…

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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)	3.57	11.37	-17.72	1	9	0	108	499.647	6	↓ MOL2 SDF SMILES Flexibase

14015504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[oxo-(p-tolyl)BLAHyl]acetamide N-(5-methyl-1,3,4-thiadiazol-2-y…

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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)	1.60	9.22	-19.46	1	9	0	108	439.526	4	↓ MOL2 SDF SMILES Flexibase

14015507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[oxo-(p-tolyl)BLAHyl]acetamide N-(5-methyl-1,3,4-thiadiazol-2-y…

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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)	1.60	9.23	-19.58	1	9	0	108	439.526	4	↓ MOL2 SDF SMILES Flexibase

14015510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[oxo-(p-tolyl)BLAHyl]acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	2.98	10.57	-17.76	1	9	0	108	485.62	6	↓ MOL2 SDF SMILES Flexibase

14015513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[oxo-(p-tolyl)BLAHyl]acetamide N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	2.98	10.56	-17.71	1	9	0	108	485.62	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 97669
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 = 97669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97669&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": "97669"        

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations