ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

3236608

Analogs

647752
1218555

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-5-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)isoxazole-4-carboxamide 3-(2-chlorophenyl)-5-methyl-N-(6…

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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)	4.26	10.57	-13.06	1	8	0	114	414.83	4	↓ MOL2 SDF SMILES Flexibase

36641268

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-4-carboxami N-(1,3-benzothiazol-2-yl)-3-(2-c…

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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)	4.60	12.74	-42.25	1	6	1	64	441.964	6	↓ MOL2 SDF SMILES Flexibase

36641269

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-5-methyl-isoxazole-4-carboxamid N-(1,3-benzothiazol-2-yl)-3-(2-c…

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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)	5.35	14.09	-42.1	1	6	1	64	470.018	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.35	12	-11.32	0	6	0	62	469.01	8	↓ MOL2 SDF SMILES Flexibase

36641270

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	4.63	12.03	-44.19	1	7	1	73	471.99	7	↓ MOL2 SDF SMILES Flexibase

36641271

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4- 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.38	13.37	-44.01	1	7	1	73	500.044	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.38	11.21	-11.79	0	7	0	72	499.036	9	↓ MOL2 SDF SMILES Flexibase

36641272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4- 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	5.01	13.01	-46.58	1	7	1	73	486.017	8	↓ MOL2 SDF SMILES Flexibase

36641273

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4-c 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.76	14.29	-43.85	1	7	1	73	514.071	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	12.21	-11.17	0	7	0	72	513.063	10	↓ MOL2 SDF SMILES Flexibase

36641274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-4- N-(6-chloro-1,3-benzothiazol-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)	5.25	13.27	-43.13	1	6	1	64	476.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	10.8	-9.71	0	6	0	62	475.401	6	↓ MOL2 SDF SMILES Flexibase

36641275

Analogs

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-5-methyl-isoxazole-4-c N-(6-chloro-1,3-benzothiazol-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)	6.00	14.59	-43.02	1	6	1	64	504.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	12.44	-9.55	0	6	0	62	503.455	8	↓ MOL2 SDF SMILES Flexibase

36641276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4- 3-(2-chlorophenyl)-N-(2-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	12.82	-43.97	1	6	1	64	459.954	6	↓ MOL2 SDF SMILES Flexibase

36641277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4-c 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.49	14.15	-43.69	1	6	1	64	488.008	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.49	12.06	-9.47	0	6	0	62	487	8	↓ MOL2 SDF SMILES Flexibase

36641278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-4-c N-(6-bromo-1,3-benzothiazol-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)	5.38	13.37	-43.34	1	6	1	64	520.86	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.38	10.9	-9.63	0	6	0	62	519.852	6	↓ MOL2 SDF SMILES Flexibase

36641279

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4- 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	4.98	13.24	-54.29	1	7	1	73	486.017	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	10.78	-17.69	0	7	0	72	485.009	8	↓ MOL2 SDF SMILES Flexibase

36641280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4-c 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.73	14.52	-51.52	1	7	1	73	514.071	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.73	12.45	-17.42	0	7	0	72	513.063	10	↓ MOL2 SDF SMILES Flexibase

36641281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4- 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	4.71	12.82	-41.17	1	6	1	64	459.954	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	10.36	-13.22	0	6	0	62	458.946	6	↓ MOL2 SDF SMILES Flexibase

36641282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-4-c 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.46	13.95	-43.57	1	6	1	64	488.008	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.46	11.99	-12.96	0	6	0	62	487	8	↓ MOL2 SDF SMILES Flexibase

36641283

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazol 3-(2-chlorophenyl)-N-(4,6-difluo…

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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)	4.83	12.88	-41.03	1	6	1	64	477.944	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	10.41	-10.1	0	6	0	62	476.936	6	↓ MOL2 SDF SMILES Flexibase

36641284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.58	14.22	-40.91	1	6	1	64	505.998	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.58	12.06	-9.58	0	6	0	62	504.99	8	↓ MOL2 SDF SMILES Flexibase

36641285

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazol 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	5.40	14.1	-44.5	1	6	1	64	470.018	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	11.64	-11.48	0	6	0	62	469.01	6	↓ MOL2 SDF SMILES Flexibase

36641286

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazole 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	6.15	15.38	-41.73	1	6	1	64	498.072	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.15	13.22	-11.51	0	6	0	62	497.064	8	↓ MOL2 SDF SMILES Flexibase

36641287

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazol 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	5.40	14.4	-50.38	1	6	1	64	470.018	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	11.93	-14.27	0	6	0	62	469.01	6	↓ MOL2 SDF SMILES Flexibase

36641288

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazole 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	6.15	15.67	-47.77	1	6	1	64	498.072	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.15	13.52	-13.76	0	6	0	62	497.064	8	↓ MOL2 SDF SMILES Flexibase

36641289

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazo 3-(2-chlorophenyl)-N-(4,7-dimeth…

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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)	4.61	11.3	-44.11	1	8	1	82	502.016	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	8.82	-15.93	0	8	0	81	501.008	8	↓ MOL2 SDF SMILES Flexibase

36641290

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazol 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.37	12.63	-43.8	1	8	1	82	530.07	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.37	10.54	-15.31	0	8	0	81	529.062	10	↓ MOL2 SDF SMILES Flexibase

36641291

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-methyl-is 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	5.01	12.74	-44.61	1	7	1	73	486.017	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	10.27	-14.2	0	7	0	72	485.009	7	↓ MOL2 SDF SMILES Flexibase

36641292

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-methyl-iso 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	5.76	14.02	-41.52	1	7	1	73	514.071	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	11.93	-13.86	0	7	0	72	513.063	9	↓ MOL2 SDF SMILES Flexibase

36641293

Analogs

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Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-methyl-iso N-(7-chloro-4-methyl-1,3-benzoth…

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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)	5.63	14.26	-49.47	1	6	1	64	490.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	11.78	-13.37	0	6	0	62	489.428	6	↓ MOL2 SDF SMILES Flexibase

36641294

Analogs

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Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-5-methyl-isox N-(7-chloro-4-methyl-1,3-benzoth…

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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)	6.38	15.89	-48.45	1	6	1	64	518.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	13.44	-12.44	0	6	0	62	517.482	8	↓ MOL2 SDF SMILES Flexibase

36641295

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazol 3-(2-chlorophenyl)-N-(2-dimethyl…

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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)	5.40	14.3	-51	1	6	1	64	470.018	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	11.83	-14.57	0	6	0	62	469.01	6	↓ MOL2 SDF SMILES Flexibase

36641296

Analogs

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Popular Name: 3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazole 3-(2-chlorophenyl)-N-(2-diethyla…

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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)	6.15	15.52	-47.96	1	6	1	64	498.072	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.15	13.44	-14.13	0	6	0	62	497.064	8	↓ MOL2 SDF SMILES Flexibase

36641297

Analogs

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-methyl-iso N-(5-chloro-4-methyl-1,3-benzoth…

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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)	5.63	14.17	-52.49	1	6	1	64	490.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	11.7	-13.45	0	6	0	62	489.428	6	↓ MOL2 SDF SMILES Flexibase

36641298

Analogs

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-diethylaminoethyl)-5-methyl-isox N-(5-chloro-4-methyl-1,3-benzoth…

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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)	6.38	15.44	-49.86	1	6	1	64	518.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	13.36	-12.37	0	6	0	62	517.482	8	↓ MOL2 SDF SMILES Flexibase

36641299

Analogs

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Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-methyl-is N-(7-chloro-4-methoxy-1,3-benzot…

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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)	5.24	12.77	-50.5	1	7	1	73	506.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	10.3	-16.91	0	7	0	72	505.427	7	↓ MOL2 SDF SMILES Flexibase

13015010

Analogs

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Popular Name: 3-(2-chloro-6-fluoro-phenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-5-methyl-isoxazole 3-(2-chloro-6-fluoro-phenyl)-N-[…

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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)	5.41	11.14	-16.87	1	5	0	68	469.897	5	↓ MOL2 SDF SMILES Flexibase

23042099

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-3-(2-chloro-6-fluoro-phenyl)-N-ethyl-5-methyl-isoxazole-4-carboxamide N-(1,3-benzothiazol-2-yl)-3-(2-c…

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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)	5.06	12.05	-18.23	0	5	0	59	415.877	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22294
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 = 22294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22294&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": "22294"        

    });
</script>

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