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ZINC Item

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35622604

Analogs

Draw Identity 99% 90% 80% 70%

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-[2-(2-pyri (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)	2.64	9.44	-29.26	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.79	-54.72	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622606

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-[2-(2-pyri (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)	2.64	9.45	-29.05	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.8	-54.38	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622608

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-[2-(2-pyri (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)	2.64	9.44	-28.04	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.79	-53.61	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622610

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-[2-(2-pyri (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)	2.64	9.45	-28.35	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.8	-53.95	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622621

Analogs

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

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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)	2.38	8.83	-28.84	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.18	-53.93	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622623

Analogs

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

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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)	2.38	8.84	-27.97	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.19	-53.97	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622625

Analogs

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

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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)	2.38	8.83	-27.04	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.19	-53.2	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622627

Analogs

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

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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)	2.38	8.84	-27.79	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.19	-53.18	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35635611

Analogs

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Popular Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyridyl)ethy 2-[(4S)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.38	7.55	-26.28	2	8	0	95	419.485	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.91	-53.35	3	8	1	96	420.493	7	↓ MOL2 SDF SMILES Flexibase

35635614

Analogs

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Popular Name: 2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyridyl)ethy 2-[(4R)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.38	7.56	-25.77	2	8	0	95	419.485	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.92	-52.89	3	8	1	96	420.493	7	↓ MOL2 SDF SMILES Flexibase

35635816

Analogs

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Popular Name: (2S)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2 (2S)-2-[(4R)-4-(2-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)	2.47	8.34	-27.73	2	8	0	95	453.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.69	-53.05	3	8	1	96	454.938	6	↓ MOL2 SDF SMILES Flexibase

35635818

Analogs

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Popular Name: (2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2 (2R)-2-[(4R)-4-(2-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)	2.47	8.34	-27.05	2	8	0	95	453.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.69	-52.03	3	8	1	96	454.938	6	↓ MOL2 SDF SMILES Flexibase

35635821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2 (2S)-2-[(4S)-4-(2-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)	2.47	7.85	-31.45	2	8	0	95	453.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.2	-56.66	3	8	1	96	454.938	6	↓ MOL2 SDF SMILES Flexibase

35635824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2 (2R)-2-[(4S)-4-(2-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)	2.47	7.85	-27.78	2	8	0	95	453.93	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.2	-54.6	3	8	1	96	454.938	6	↓ MOL2 SDF SMILES Flexibase

35635850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-me (2S)-2-[(4R)-4-(2-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)	3.25	10.97	-27.79	2	8	0	95	481.984	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	11.32	-53.68	3	8	1	96	482.992	7	↓ MOL2 SDF SMILES Flexibase

35635853

Analogs

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Popular Name: (2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-me (2R)-2-[(4R)-4-(2-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)	3.25	10.88	-27.43	2	8	0	95	481.984	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	11.23	-53.47	3	8	1	96	482.992	7	↓ MOL2 SDF SMILES Flexibase

35635856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-me (2S)-2-[(4S)-4-(2-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)	3.25	10.54	-31.31	2	8	0	95	481.984	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	10.9	-56.83	3	8	1	96	482.992	7	↓ MOL2 SDF SMILES Flexibase

35635858

Analogs

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Popular Name: (2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-me (2R)-2-[(4S)-4-(2-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)	3.25	10.42	-28.2	2	8	0	95	481.984	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	10.78	-56.31	3	8	1	96	482.992	7	↓ MOL2 SDF SMILES Flexibase

35636103

Analogs

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

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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)	2.15	9.48	-33.27	2	11	0	140	478.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	9.83	-57.93	3	11	1	142	479.517	8	↓ MOL2 SDF SMILES Flexibase

35636105

Analogs

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

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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)	2.15	9.49	-34.35	2	11	0	140	478.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	9.84	-58.21	3	11	1	142	479.517	8	↓ MOL2 SDF SMILES Flexibase

35636107

Analogs

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

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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)	2.15	9.48	-33.16	2	11	0	140	478.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	9.83	-57.26	3	11	1	142	479.517	8	↓ MOL2 SDF SMILES Flexibase

35636109

Analogs

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

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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)	2.15	9.49	-31.53	2	11	0	140	478.509	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	9.84	-56.48	3	11	1	142	479.517	8	↓ MOL2 SDF SMILES Flexibase

35636297

Analogs

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

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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)	2.68	8.42	-29.98	2	8	0	95	487.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.77	-55.82	3	8	1	96	488.49	7	↓ MOL2 SDF SMILES Flexibase

35636299

Analogs

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

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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)	2.68	8.42	-30.84	2	8	0	95	487.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.77	-55.14	3	8	1	96	488.49	7	↓ MOL2 SDF SMILES Flexibase

35636300

Analogs

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

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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)	2.68	8.41	-32.19	2	8	0	95	487.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.77	-56.14	3	8	1	96	488.49	7	↓ MOL2 SDF SMILES Flexibase

35636302

Analogs

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

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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)	2.68	8.41	-28.63	2	8	0	95	487.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.77	-54.85	3	8	1	96	488.49	7	↓ MOL2 SDF SMILES Flexibase

35636932

Analogs

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Popular Name: (2S)-2-[(4S)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-2-[(4S)-1-allyl-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)	3.33	9.91	-28.93	2	8	0	95	513.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	10.26	-55.07	3	8	1	96	514.528	9	↓ MOL2 SDF SMILES Flexibase

35636933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-2-[(4S)-1-allyl-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)	3.33	9.91	-29.98	2	8	0	95	513.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	10.26	-54.45	3	8	1	96	514.528	9	↓ MOL2 SDF SMILES Flexibase

35636934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-2-[(4R)-1-allyl-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)	3.33	9.9	-31.34	2	8	0	95	513.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	10.26	-55.36	3	8	1	96	514.528	9	↓ MOL2 SDF SMILES Flexibase

35636935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-2-[(4R)-1-allyl-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)	3.33	9.9	-27.71	2	8	0	95	513.52	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	10.26	-54.11	3	8	1	96	514.528	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18615
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 = 18615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18615&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": "18615"        

    });
</script>

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