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.
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2D Structure
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Physico-chemical Properties
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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
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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
1. Bamborough P, Chung CW, Demont EH, Furze RC, Bannister AJ, Che KH, Diallo H, Douault C, Grandi P, Kouzarides T et al.. (2016)
A Chemical Probe for the ATAD2 Bromodomain.
Angew Chem Int Ed Engl, 55 (38): 11382-6. [PMID:27530368]