UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 3.22 8.65 -21.9 2 7 0 82 418.563 7 ↓

Analogs

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

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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) 3.22 7.96 -21.53 2 7 0 82 418.563 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.22 8.65 -21.82 2 7 0 82 418.563 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.22 7.96 -21.59 2 7 0 82 418.563 7 ↓

Analogs

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

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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) 1.37 5.74 -56.08 3 8 1 86 392.505 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.37 5.74 -55.87 3 8 1 86 392.505 7 ↓

Parameters Provided:

ring.id = 20476
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 = 20476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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