ET bromodomain inhibitor

Ligand id: 7808

Name: ET bromodomain inhibitor

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 78.6
Molecular weight 438.15
XLogP 5.19
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Ligand ET binds to WT BRD2(1) and BRD2(2) with Kds of 9 and 17 µM respectively. In line with the experimental hypothesis, ET displayed much lower Kds against the corresponding L/A mutants [BRD2(1)L110A and BRD2(2)L383A] which represents 9120- and 200-fold stronger binding relative to WT. Actual Kds for the mutants are 74 and 86 nM [1]. respectively.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
bromodomain containing 2 Hs Inhibitor Inhibition 4.8 – 5.1 pKd - 1
pKd 4.8 – 5.1 (Kd 1.7x10-5 – 9x10-6 M) The higher affinity interaction is with the BRD2-BD1 domain, the lower affinity with the BRD2-BD2 domain [1]