ZINC 12

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ZINC Item

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35635941

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2S)-2-[(4S)-1-ethyl-4-(m-tolyl)…

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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)	5.17	12.74	-24.09	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35635943

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2S)-2-[(4R)-1-ethyl-4-(m-tolyl)…

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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)	5.17	12.74	-24.04	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35635945

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2R)-2-[(4S)-1-ethyl-4-(m-tolyl)…

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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)	5.17	12.23	-24.37	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35635947

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2R)-2-[(4R)-1-ethyl-4-(m-tolyl)…

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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)	5.17	12.24	-24.4	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35636042

Analogs

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Popular Name: N-(4-fluorophenyl)-2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimi N-(4-fluorophenyl)-2-[(4S)-4-(4-…

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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)	3.27	7.71	-22.95	2	7	0	82	412.396	4	↓ MOL2 SDF SMILES Flexibase

35636044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimi N-(4-fluorophenyl)-2-[(4R)-4-(4-…

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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)	3.27	7.72	-22.07	2	7	0	82	412.396	4	↓ MOL2 SDF SMILES Flexibase

35636151

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4…

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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)	5.20	12.74	-24.01	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35636153

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4…

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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)	5.20	12.74	-23.98	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35636155

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4…

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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)	5.20	12.23	-24.31	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35636156

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorop (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4…

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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)	5.20	12.24	-24.41	2	7	0	82	478.568	7	↓ MOL2 SDF SMILES Flexibase

35636207

Analogs

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Popular Name: (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4 (2S)-2-[(4S)-4-(4-chlorophenyl)-…

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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)	5.05	11.05	-22.99	2	7	0	82	484.959	6	↓ MOL2 SDF SMILES Flexibase

35636209

Analogs

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Popular Name: (2R)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4 (2R)-2-[(4S)-4-(4-chlorophenyl)-…

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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)	5.05	11.62	-22.71	2	7	0	82	484.959	6	↓ MOL2 SDF SMILES Flexibase

35636211

Analogs

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Popular Name: (2S)-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4 (2S)-2-[(4R)-4-(4-chlorophenyl)-…

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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)	5.05	11.05	-22.59	2	7	0	82	484.959	6	↓ MOL2 SDF SMILES Flexibase

35636213

Analogs

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Popular Name: (2R)-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4 (2R)-2-[(4R)-4-(4-chlorophenyl)-…

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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)	5.05	11.64	-23.08	2	7	0	82	484.959	6	↓ MOL2 SDF SMILES Flexibase

35636358

Analogs

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Popular Name: (2S)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydr (2S)-N-(4-fluorophenyl)-4-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)	5.22	11.59	-24.58	2	7	0	82	518.511	7	↓ MOL2 SDF SMILES Flexibase

35636360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydr (2R)-N-(4-fluorophenyl)-4-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)	5.22	11.7	-26.23	2	7	0	82	518.511	7	↓ MOL2 SDF SMILES Flexibase

35636362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-fluorophenyl)-4-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydr (2S)-N-(4-fluorophenyl)-4-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)	5.22	11.43	-26.29	2	7	0	82	518.511	7	↓ MOL2 SDF SMILES Flexibase

35636364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-fluorophenyl)-4-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydr (2R)-N-(4-fluorophenyl)-4-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)	5.22	11.71	-24.67	2	7	0	82	518.511	7	↓ MOL2 SDF SMILES Flexibase

35636880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]- (2S)-2-[(4R)-4-(2,4-dimethylphen…

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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)	5.20	11.3	-25.45	2	7	0	82	478.568	6	↓ MOL2 SDF SMILES Flexibase

35636881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(2,4-dimethylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]- (2S)-2-[(4S)-4-(2,4-dimethylphen…

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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)	5.20	11.36	-25.49	2	7	0	82	478.568	6	↓ MOL2 SDF SMILES Flexibase

35636882

Analogs

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Popular Name: (2R)-2-[(4R)-4-(2,4-dimethylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]- (2R)-2-[(4R)-4-(2,4-dimethylphen…

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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)	5.20	12.03	-25.21	2	7	0	82	478.568	6	↓ MOL2 SDF SMILES Flexibase

35636883

Analogs

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Popular Name: (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]- (2R)-2-[(4S)-4-(2,4-dimethylphen…

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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)	5.20	11.92	-25.36	2	7	0	82	478.568	6	↓ MOL2 SDF SMILES Flexibase

35636920

Analogs

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Popular Name: (2S)-2-[(4R)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2S)-2-[(4R)-1-allyl-4-(2,4-dime…

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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)	5.84	13.51	-24.24	2	7	0	82	504.606	8	↓ MOL2 SDF SMILES Flexibase

35636921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2S)-2-[(4S)-1-allyl-4-(2,4-dime…

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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)	5.84	13.39	-24.18	2	7	0	82	504.606	8	↓ MOL2 SDF SMILES Flexibase

35636922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2R)-2-[(4R)-1-allyl-4-(2,4-dime…

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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)	5.84	12.99	-24.78	2	7	0	82	504.606	8	↓ MOL2 SDF SMILES Flexibase

35636923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-allyl-4-(2,4-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N (2R)-2-[(4S)-1-allyl-4-(2,4-dime…

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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)	5.84	12.72	-24.91	2	7	0	82	504.606	8	↓ MOL2 SDF SMILES Flexibase

35636966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4S)-1-allyl-2,5-dioxo-4-[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)	4.59	9.74	-23.11	2	7	0	82	488.441	7	↓ MOL2 SDF SMILES Flexibase

35636967

Analogs

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Popular Name: 2-[(4R)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4R)-1-allyl-2,5-dioxo-4-[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)	4.59	9.74	-24.54	2	7	0	82	488.441	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20256
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 = 20256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20256&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": "20256"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations