UCSF

ZINC28465989

Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 39 No

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) 4.23 6.76 -20.79 3 8 0 86 561.527 10
Mid Mid (pH 6-8) 4.23 9.09 -52.33 4 8 1 87 562.535 10

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 8100 0.18 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 3.5 0.30 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3.5 0.30 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 3.5 0.30 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3.5 0.30 Binding ≤ 10μM

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