UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE (5E)-12-CHLORO-13,15-DIHYDROXY-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 5.6 -9.53 2 5 0 84 324.76 0 ↓
Hi High (pH 8-9.5) 3.29 6.37 -42.68 1 5 -1 87 323.752 0 ↓
Hi High (pH 8-9.5) 3.29 6.61 -43.86 1 5 -1 87 323.752 0 ↓

Analogs

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Popular Name: (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE (5Z)-12-CHLORO-13,15-DIHYDROXY-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 4.61 -9.79 2 5 0 84 324.76 0 ↓
Hi High (pH 8-9.5) 3.29 5.39 -44.1 1 5 -1 87 323.752 0 ↓
Hi High (pH 8-9.5) 3.29 5.6 -42.73 1 5 -1 87 323.752 0 ↓

Parameters Provided:

ring.id = 124601
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 = 124601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=124601&filter.purchasability=annotated

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