UCSF

ZINC04544252

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 8th, 2005 32 No

Popular Name: 3-Galloylcatechin 3-Galloylcatechin

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CAS Numbers: 1257-08-5 , 130405-40-2

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) 2.54 -10.02 -18.57 7 10 0 177 442.376 4 ↓

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 5300 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 4500 0.23 Binding ≤ 10μM

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