UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 13,15-dihydroxy-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one 13,15-dihydroxy-3-oxabicyclo[9.4…

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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) 3.48 3.62 -6.87 2 4 0 67 250.294 0 ↓
Hi High (pH 8-9.5) 3.48 4.65 -43.9 1 4 -1 70 249.286 0 ↓

Analogs

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Popular Name: (12-acetoxy-10-oxo-9-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-14-yl) (12-acetoxy-10-oxo-9-oxabicyclo[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 580 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_RAT P22199 Mineralocorticoid Receptor, Rat 580 0.36 Binding ≤ 1μM
MCR_RAT P22199 Mineralocorticoid Receptor, Rat 580 0.36 Binding ≤ 10μM

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) 3.07 11.26 -15.01 0 6 0 79 334.368 4 ↓

Parameters Provided:

ring.id = 469173
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 = 469173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469173&filter.purchasability=annotated

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