UCSF

ZINC40422180

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 35 Yes

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) 4.49 10.8 -78.09 3 7 1 78 474.629 6
Mid Mid (pH 6-8) 4.49 7.58 -20.72 2 7 0 77 473.621 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 8000 0.20 Binding ≤ 10μM

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