UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38592706
38592706

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Popular Name: (1S)-1-(4-benzyloxyphenyl)-6,8-dimethyl-2-(3-pyridylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (1S)-1-(4-benzyloxyphenyl)-6,8-d…

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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) 5.45 15.48 -14.76 0 6 0 73 502.57 6 ↓
Lo Low (pH 4.5-6) 5.45 15.95 -41.82 1 6 1 74 503.578 6 ↓

Analogs

38592704
38592704

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Popular Name: (1R)-1-(4-benzyloxyphenyl)-6,8-dimethyl-2-(3-pyridylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (1R)-1-(4-benzyloxyphenyl)-6,8-d…

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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) 5.45 14.64 -13.68 0 6 0 73 502.57 6 ↓
Lo Low (pH 4.5-6) 5.45 15.11 -38.71 1 6 1 74 503.578 6 ↓

Parameters Provided:

ring.id = 595151
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 = 595151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=595151&filter.purchasability=annotated

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