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ZINC Item

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35622599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-ethyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-(m-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyr (4S)-1-ethyl-6-[2-(4-methylpiper…

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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)	1.81	6.8	-21.46	1	8	0	76	411.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.16	-58.48	2	8	1	77	412.514	4	↓ MOL2 SDF SMILES Flexibase

35622602

Analogs

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Popular Name: (4R)-1-ethyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-(m-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyr (4R)-1-ethyl-6-[2-(4-methylpiper…

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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)	1.81	6.81	-20.85	1	8	0	76	411.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.16	-57.87	2	8	1	77	412.514	4	↓ MOL2 SDF SMILES Flexibase

35636282

Analogs

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Popular Name: (4S)-1-ethyl-6-[(1S)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]- (4S)-1-ethyl-6-[(1S)-1-methyl-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)	2.56	8.07	-25.5	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.44	-64.53	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636284

Analogs

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Popular Name: (4R)-1-ethyl-6-[(1S)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]- (4R)-1-ethyl-6-[(1S)-1-methyl-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)	2.56	8.08	-26.98	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.43	-65.04	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636286

Analogs

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Popular Name: (4S)-1-ethyl-6-[(1R)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]- (4S)-1-ethyl-6-[(1R)-1-methyl-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)	2.56	7.99	-27.07	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.36	-66.38	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636288

Analogs

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Popular Name: (4R)-1-ethyl-6-[(1R)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]- (4R)-1-ethyl-6-[(1R)-1-methyl-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)	2.56	8	-24.91	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.36	-65.57	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636334

Analogs

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Popular Name: (4S)-6-[(1R)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]- (4S)-6-[(1R)-2-(4-ethylpiperazin…

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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)	2.56	7.84	-26.7	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.07	-65.8	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636336

Analogs

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Popular Name: (4S)-6-[(1S)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]- (4S)-6-[(1S)-2-(4-ethylpiperazin…

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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)	2.56	7.77	-24.7	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.99	-63.5	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636338

Analogs

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Popular Name: (4R)-6-[(1R)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]- (4R)-6-[(1R)-2-(4-ethylpiperazin…

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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)	2.56	7.89	-24.95	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.09	-65.61	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636340

Analogs

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Popular Name: (4R)-6-[(1S)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]- (4R)-6-[(1S)-2-(4-ethylpiperazin…

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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)	2.56	7.84	-26.76	1	8	0	76	479.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.08	-64.69	2	8	1	77	480.511	5	↓ MOL2 SDF SMILES Flexibase

35636342

Analogs

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Popular Name: (4S)-6-[(1S)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl] (4S)-6-[(1S)-2-(4-acetylpiperazi…

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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)	1.55	8.53	-28.63	1	9	0	93	493.486	4	↓ MOL2 SDF SMILES Flexibase

35636344

Analogs

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Popular Name: (4S)-6-[(1R)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl] (4S)-6-[(1R)-2-(4-acetylpiperazi…

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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)	1.55	8.48	-30.15	1	9	0	93	493.486	4	↓ MOL2 SDF SMILES Flexibase

35636345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[(1S)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl] (4R)-6-[(1S)-2-(4-acetylpiperazi…

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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)	1.55	8.43	-29.6	1	9	0	93	493.486	4	↓ MOL2 SDF SMILES Flexibase

35636347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[(1R)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-methyl-4-[2-(trifluoromethyl)phenyl] (4R)-6-[(1R)-2-(4-acetylpiperazi…

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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)	1.55	8.5	-28.99	1	9	0	93	493.486	4	↓ MOL2 SDF SMILES Flexibase

35636349

Analogs

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Popular Name: (4S)-1-methyl-6-[(1S)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl] (4S)-1-methyl-6-[(1S)-1-methyl-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)	2.19	7.11	-25.55	1	8	0	76	465.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	9.47	-64.11	2	8	1	77	466.484	4	↓ MOL2 SDF SMILES Flexibase

35636351

Analogs

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Popular Name: (4S)-1-methyl-6-[(1R)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl] (4S)-1-methyl-6-[(1R)-1-methyl-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)	2.19	7.2	-27.22	1	8	0	76	465.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	9.56	-66.69	2	8	1	77	466.484	4	↓ MOL2 SDF SMILES Flexibase

35636353

Analogs

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Popular Name: (4R)-1-methyl-6-[(1S)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl] (4R)-1-methyl-6-[(1S)-1-methyl-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)	2.19	7.17	-27.35	1	8	0	76	465.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	9.53	-65.29	2	8	1	77	466.484	4	↓ MOL2 SDF SMILES Flexibase

35636355

Analogs

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Popular Name: (4R)-1-methyl-6-[(1R)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl] (4R)-1-methyl-6-[(1R)-1-methyl-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)	2.19	7.09	-25.18	1	8	0	76	465.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	9.45	-65.89	2	8	1	77	466.484	4	↓ MOL2 SDF SMILES Flexibase

35636366

Analogs

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Popular Name: (4S)-1-ethyl-6-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyri (4S)-1-ethyl-6-[2-(4-ethylpipera…

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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)	2.21	7.61	-21.47	1	8	0	76	425.533	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	9.83	-57.42	2	8	1	77	426.541	5	↓ MOL2 SDF SMILES Flexibase

35636368

Analogs

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Popular Name: (4R)-1-ethyl-6-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyri (4R)-1-ethyl-6-[2-(4-ethylpipera…

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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)	2.21	7.62	-20.92	1	8	0	76	425.533	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	9.84	-56.81	2	8	1	77	426.541	5	↓ MOL2 SDF SMILES Flexibase

35636525

Analogs

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Popular Name: (4S)-1-ethyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (4S)-1-ethyl-6-[2-(4-methylpiper…

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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)	2.23	6.79	-21.75	1	8	0	76	465.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	9.15	-58.82	2	8	1	77	466.484	5	↓ MOL2 SDF SMILES Flexibase

35636527

Analogs

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Popular Name: (4R)-1-ethyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (4R)-1-ethyl-6-[2-(4-methylpiper…

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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)	2.23	6.79	-23.5	1	8	0	76	465.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	9.14	-59.7	2	8	1	77	466.484	5	↓ MOL2 SDF SMILES Flexibase

35636744

Analogs

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Popular Name: (4R)-4-(2,4-dimethylphenyl)-1-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4,7-dihydro-3H-pyrro (4R)-4-(2,4-dimethylphenyl)-1-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)	1.83	6.1	-22.41	1	8	0	76	411.506	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.46	-61.42	2	8	1	77	412.514	3	↓ MOL2 SDF SMILES Flexibase

35636745

Analogs

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Popular Name: (4S)-4-(2,4-dimethylphenyl)-1-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4,7-dihydro-3H-pyrro (4S)-4-(2,4-dimethylphenyl)-1-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)	1.83	6.02	-22.53	1	8	0	76	411.506	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.36	-59.27	2	8	1	77	412.514	3	↓ MOL2 SDF SMILES Flexibase

35636775

Analogs

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Popular Name: (4S)-1-allyl-6-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyri (4S)-1-allyl-6-[2-(4-ethylpipera…

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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)	2.48	8.17	-20.85	1	8	0	76	437.544	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	10.38	-56.7	2	8	1	77	438.552	6	↓ MOL2 SDF SMILES Flexibase

35636776

Analogs

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Popular Name: (4R)-1-allyl-6-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyri (4R)-1-allyl-6-[2-(4-ethylpipera…

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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)	2.48	8.18	-20.27	1	8	0	76	437.544	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	10.39	-56.07	2	8	1	77	438.552	6	↓ MOL2 SDF SMILES Flexibase

35636940

Analogs

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Popular Name: (4S)-1-allyl-6-[(1R)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4 (4S)-1-allyl-6-[(1R)-2-(4-ethylp…

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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	9.33	-25.78	1	8	0	76	505.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	11.55	-65.08	2	8	1	77	506.549	7	↓ MOL2 SDF SMILES Flexibase

35636941

Analogs

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Popular Name: (4S)-1-allyl-6-[(1S)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4 (4S)-1-allyl-6-[(1S)-2-(4-ethylp…

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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	9.26	-23.69	1	8	0	76	505.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	11.48	-62.7	2	8	1	77	506.549	7	↓ MOL2 SDF SMILES Flexibase

35636942

Analogs

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Popular Name: (4R)-1-allyl-6-[(1R)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4 (4R)-1-allyl-6-[(1R)-2-(4-ethylp…

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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	9.38	-24.12	1	8	0	76	505.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	11.58	-64.88	2	8	1	77	506.549	7	↓ MOL2 SDF SMILES Flexibase

35636943

Analogs

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Popular Name: (4R)-1-allyl-6-[(1S)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4 (4R)-1-allyl-6-[(1S)-2-(4-ethylp…

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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	9.33	-25.92	1	8	0	76	505.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	11.57	-63.97	2	8	1	77	506.549	7	↓ MOL2 SDF SMILES Flexibase

35636944

Analogs

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Popular Name: (4S)-6-[(1S)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-allyl-4-[2-(trifluoromethyl)phenyl]- (4S)-6-[(1S)-2-(4-acetylpiperazi…

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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)	2.19	10.04	-27.75	1	9	0	93	519.524	6	↓ MOL2 SDF SMILES Flexibase

35636945

Analogs

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Popular Name: (4S)-6-[(1R)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-allyl-4-[2-(trifluoromethyl)phenyl]- (4S)-6-[(1R)-2-(4-acetylpiperazi…

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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)	2.19	9.98	-29.29	1	9	0	93	519.524	6	↓ MOL2 SDF SMILES Flexibase

35636946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[(1S)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-allyl-4-[2-(trifluoromethyl)phenyl]- (4R)-6-[(1S)-2-(4-acetylpiperazi…

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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)	2.19	9.94	-28.8	1	9	0	93	519.524	6	↓ MOL2 SDF SMILES Flexibase

35636947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[(1R)-2-(4-acetylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-1-allyl-4-[2-(trifluoromethyl)phenyl]- (4R)-6-[(1R)-2-(4-acetylpiperazi…

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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)	2.19	10.01	-28.2	1	9	0	93	519.524	6	↓ MOL2 SDF SMILES Flexibase

35636974

Analogs

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Popular Name: (4S)-1-allyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (4S)-1-allyl-6-[2-(4-methylpiper…

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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	7.36	-21.06	1	8	0	76	477.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	9.7	-58.1	2	8	1	77	478.495	6	↓ MOL2 SDF SMILES Flexibase

35636975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-allyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H (4R)-1-allyl-6-[2-(4-methylpiper…

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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	7.35	-23.19	1	8	0	76	477.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	9.7	-59.19	2	8	1	77	478.495	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18613
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 = 18613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18613&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": "18613"        

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