GSK8814   Click here for help

GtoPdb Ligand ID: 9521

PDB Ligand
Compound class: Synthetic organic
Comment: GSK8814 is a chemical probe for the ATAD2/2B bromodomain [1] and is available via the Stuctural Genomics Consortium's chemical probe dissemination program. Click here to link to the SGC's full list of epigenetics probes.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 101.16
Molecular weight 527.27
XLogP 3.9
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COC1CNCC(C1Nc1ncc(c2c1[nH]c(=O)c(c2)C)c1cncc(c1)C)OCC1CCC(CC1)(F)F
Isomeric SMILES CO[C@H]1CNC[C@H]([C@@H]1Nc1ncc(c2c1[nH]c(=O)c(c2)C)c1cncc(c1)C)OCC1CCC(CC1)(F)F
InChI InChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel