UCSF
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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 12.64 -28.71 2 8 0 95 523.637 8 ↓
Lo Low (pH 4.5-6) 4.12 12.99 -55.67 3 8 1 96 524.645 8 ↓

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 12.67 -28.74 2 8 0 95 523.637 8 ↓
Lo Low (pH 4.5-6) 4.12 13.02 -55.46 3 8 1 96 524.645 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 12.79 -27.5 2 8 0 95 523.637 8 ↓
Lo Low (pH 4.5-6) 4.12 13.15 -54.6 3 8 1 96 524.645 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 12.52 -27.53 2 8 0 95 523.637 8 ↓
Lo Low (pH 4.5-6) 4.12 12.87 -54.85 3 8 1 96 524.645 8 ↓

Parameters Provided:

ring.id = 20519
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 = 20519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=20519&filter.purchasability=annotated

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