UCSF

ZINC34948816

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2009 27 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) 3.58 13.18 -66.07 3 6 0 100 371.481 8
Lo Low (pH 4.5-6) 3.72 13.17 -67.9 3 6 0 98 371.481 8

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 951 0.31 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 310 0.34 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 950 0.31 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 310 0.34 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 950 0.31 Binding ≤ 10μM

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