I-BET151   Click here for help

GtoPdb Ligand ID: 7518

Synonyms: GSK1210151A
PDB Ligand
Compound class: Synthetic organic
Comment: I-BET151 is a selective BET inhibitor for BRD2, BRD3 and BRD4 [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 98.83
Molecular weight 415.16
XLogP 2.69
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)C(c1ccccn1)C
Isomeric SMILES COc1cc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)[C@@H](c1ccccn1)C
InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
bromodomain containing 3 Hs Inhibitor Inhibition 6.6 pIC50 - 2
pIC50 6.6 (IC50 2.5x10-7 M) [2]
bromodomain containing 2 Hs Inhibitor Inhibition 6.3 pIC50 - 2
pIC50 6.3 (IC50 5x10-7 M) [2]
bromodomain containing 4 Hs Inhibitor Inhibition 6.1 pIC50 - 2
pIC50 6.1 (IC50 7.9x10-7 M) [2]