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
SMILES / InChI / InChIKey
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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
InChI Key YDPMMWAOCCOULO-JBRSBNLGSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Database Links Click here for help
GtoPdb PubChem SID 336446907
PubChem CID 121499171
RCSB PDB Ligand 6XX
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SynPHARM 84270 (in complex with ATPase family, AAA domain containing 2)
84272 (in complex with ATPase family, AAA domain containing 2)
84269 (in complex with ATPase family, AAA domain containing 2)