UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43524275
43524275

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Popular Name: 8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chr 8-[5-(5,7-dihydroxy-4-oxo-chrome…

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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) 5.97 5.78 -22.14 4 10 0 160 566.518 5 ↓
Hi High (pH 8-9.5) 5.97 6.77 -66.41 3 10 -1 163 565.51 5 ↓

Analogs

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Popular Name: 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-keto-7-methoxy-chromen-2-yl)phenyl]-2-(4-methoxyphenyl)chr 5,7-dihydroxy-8-[2-hydroxy-5-(5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 4210 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 4210 0.18 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) 6.23 5.8 -33.61 4 10 0 160 566.518 5 ↓
Hi High (pH 8-9.5) 6.23 6.8 -73.97 3 10 -1 163 565.51 5 ↓

Parameters Provided:

ring.id = 3896
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 = 3896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=3896&filter.purchasability=annotated

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