UCSF

ZINC43552589

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 15th, 2010 40 No

Popular Name: 8-[5-[(2S)-5,7-dihydroxy-4-oxo-chroman-2-yl]-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chro 8-[5-[(2S)-5,7-dihydroxy-4-oxo-c…

Find On: PubMed — Wikipedia — Google

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) 4.81 1.24 -21.61 6 10 0 178 540.48 3 ↓
Hi High (pH 8-9.5) 4.81 2.23 -60.66 5 10 -1 181 539.472 3 ↓

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 750 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 750 0.21 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 750 0.21 Binding ≤ 10μM

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

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