UCSF

ZINC03594862

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 42 No

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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Download: MOL2 SDF SMILES Flexibase

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 ↓

Activity (Go SEA)

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.