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ZINC Item

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36642157

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-ca N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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)	1.70	11.06	-37	1	7	1	68	357.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	8.58	-13.19	0	7	0	67	356.455	5	↓ MOL2 SDF SMILES Flexibase

36642188

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-car N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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)	2.46	12.26	-34.17	1	7	1	68	385.517	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	10.11	-13.15	0	7	0	67	384.509	7	↓ MOL2 SDF SMILES Flexibase

36642219

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tri N-(2-dimethylaminoethyl)-N-(6-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)	1.74	10.21	-38.24	1	8	1	78	387.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	7.86	-13.02	0	8	0	76	386.481	6	↓ MOL2 SDF SMILES Flexibase

36642249

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-diethylaminoethyl)-N-(6-met…

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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)	2.49	11.54	-35.66	1	8	1	78	415.543	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	9.43	-12.9	0	8	0	76	414.535	8	↓ MOL2 SDF SMILES Flexibase

36642279

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-dimethylaminoethyl)-N-(6-et…

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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)	2.11	11.13	-38.06	1	8	1	78	401.516	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	8.79	-12.74	0	8	0	76	400.508	7	↓ MOL2 SDF SMILES Flexibase

36642309

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz N-(2-diethylaminoethyl)-N-(6-eth…

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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)	2.86	12.49	-35.8	1	8	1	78	429.57	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	10.32	-12.69	0	8	0	76	428.562	9	↓ MOL2 SDF SMILES Flexibase

36642339

Analogs

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria 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)	2.36	11.44	-36.86	1	7	1	68	391.908	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	9.09	-10.55	0	7	0	67	390.9	5	↓ MOL2 SDF SMILES Flexibase

36642369

Analogs

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz 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)	3.11	12.8	-34.58	1	7	1	68	419.962	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	10.61	-10.48	0	7	0	67	418.954	7	↓ MOL2 SDF SMILES Flexibase

36642399

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-dimethylaminoethyl)-N-(6-fl…

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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)	1.84	10.99	-37.41	1	7	1	68	375.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	8.52	-11.35	0	7	0	67	374.445	5	↓ MOL2 SDF SMILES Flexibase

36642429

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz N-(2-diethylaminoethyl)-N-(6-flu…

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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)	2.60	12.35	-35.16	1	7	1	68	403.507	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	10.18	-10.61	0	7	0	67	402.499	7	↓ MOL2 SDF SMILES Flexibase

36642459

Analogs

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Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz 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)	2.49	11.54	-36.81	1	7	1	68	436.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	9.18	-10.42	0	7	0	67	435.351	5	↓ MOL2 SDF SMILES Flexibase

36642486

Analogs

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Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazo 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)	3.24	12.89	-34.54	1	7	1	68	464.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	10.72	-10.32	0	7	0	67	463.405	7	↓ MOL2 SDF SMILES Flexibase

36642514

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-dimethylaminoethyl)-N-(4-et…

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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)	2.09	11.36	-46.26	1	8	1	78	401.516	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	9.01	-19.26	0	8	0	76	400.508	7	↓ MOL2 SDF SMILES Flexibase

36642544

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz N-(2-diethylaminoethyl)-N-(4-eth…

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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)	2.84	12.69	-43.68	1	8	1	78	429.57	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	10.54	-19.09	0	8	0	76	428.562	9	↓ MOL2 SDF SMILES Flexibase

36642574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-dimethylaminoethyl)-N-(4-fl…

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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)	1.82	11.13	-36.13	1	7	1	68	375.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	8.65	-14.96	0	7	0	67	374.445	5	↓ MOL2 SDF SMILES Flexibase

36642604

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz N-(2-diethylaminoethyl)-N-(4-flu…

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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)	2.57	12.33	-33.47	1	7	1	68	403.507	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	10.18	-14.85	0	7	0	67	402.499	7	↓ MOL2 SDF SMILES Flexibase

36642634

Analogs

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Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4] N-(4,6-difluoro-1,3-benzothiazol…

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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)	1.94	11.06	-34.93	1	7	1	68	393.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	8.71	-10.92	0	7	0	67	392.435	5	↓ MOL2 SDF SMILES Flexibase

36642664

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]t N-(2-diethylaminoethyl)-N-(4,6-d…

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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	12.42	-32.66	1	7	1	68	421.497	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	10.29	-10.55	0	7	0	67	420.489	7	↓ MOL2 SDF SMILES Flexibase

36642694

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4] N-(2-dimethylaminoethyl)-N-(5,7-…

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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)	2.50	12.36	-36.68	1	7	1	68	385.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	9.76	-13.65	0	7	0	67	384.509	5	↓ MOL2 SDF SMILES Flexibase

36642724

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]t N-(2-diethylaminoethyl)-N-(5,7-d…

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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)	3.26	13.55	-33.77	1	7	1	68	413.571	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	11.41	-13.1	0	7	0	67	412.563	7	↓ MOL2 SDF SMILES Flexibase

36642754

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4] N-(2-dimethylaminoethyl)-N-(4,6-…

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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)	2.50	12.63	-42.62	1	7	1	68	385.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	10.04	-15.72	0	7	0	67	384.509	5	↓ MOL2 SDF SMILES Flexibase

36642784

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]t N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	3.26	13.88	-40.09	1	7	1	68	413.571	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	11.72	-14.97	0	7	0	67	412.563	7	↓ MOL2 SDF SMILES Flexibase

36642814

Analogs

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Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4 N-(4,7-dimethoxy-1,3-benzothiazo…

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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)	1.72	9.6	-39.19	1	9	1	87	417.515	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	7.12	-17.49	0	9	0	86	416.507	7	↓ MOL2 SDF SMILES Flexibase

36642844

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4] N-(2-diethylaminoethyl)-N-(4,7-d…

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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)	2.47	10.79	-36.25	1	9	1	87	445.569	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	8.65	-17.36	0	9	0	86	444.561	9	↓ MOL2 SDF SMILES Flexibase

36642872

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][ N-(2-dimethylaminoethyl)-N-(4-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)	2.11	10.85	-36.67	1	8	1	78	401.516	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	8.39	-16.58	0	8	0	76	400.508	6	↓ MOL2 SDF SMILES Flexibase

36642902

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1 N-(2-diethylaminoethyl)-N-(4-met…

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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)	2.87	12.18	-34.11	1	8	1	78	429.57	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	10.06	-16.15	0	8	0	76	428.562	8	↓ MOL2 SDF SMILES Flexibase

36642932

Analogs

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Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1 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)	2.73	12.37	-41.2	1	7	1	68	405.935	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	9.89	-14.76	0	7	0	67	404.927	5	↓ MOL2 SDF SMILES Flexibase

36642963

Analogs

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Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1, 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)	3.49	13.68	-38.7	1	7	1	68	433.989	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	11.54	-13.93	0	7	0	67	432.981	7	↓ MOL2 SDF SMILES Flexibase

36642993

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4] N-(2-dimethylaminoethyl)-N-(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)	2.50	12.39	-42.71	1	7	1	68	385.517	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	9.92	-16.06	0	7	0	67	384.509	5	↓ MOL2 SDF SMILES Flexibase

36643023

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]t N-(2-diethylaminoethyl)-N-(4,5-d…

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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)	3.26	13.76	-40.27	1	7	1	68	413.571	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	11.63	-15.34	0	7	0	67	412.563	7	↓ MOL2 SDF SMILES Flexibase

36643053

Analogs

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1 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)	2.73	12.28	-43.64	1	7	1	68	405.935	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	9.81	-14.42	0	7	0	67	404.927	5	↓ MOL2 SDF SMILES Flexibase

36643084

Analogs

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1, 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)	3.49	13.6	-41.17	1	7	1	68	433.989	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	11.46	-13.4	0	7	0	67	432.981	7	↓ MOL2 SDF SMILES Flexibase

36643114

Analogs

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Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][ 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)	2.34	11.04	-44.71	1	8	1	78	421.934	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	8.45	-18.08	0	8	0	76	420.926	6	↓ MOL2 SDF SMILES Flexibase

36643144

Analogs

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Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1 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)	3.09	12.25	-41.83	1	8	1	78	449.988	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	10.16	-17.41	0	8	0	76	448.98	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107898
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 = 107898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107898&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": "107898"        

    });
</script>

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