Structure of PDB 5eu1 Chain B Binding Site BS01

Receptor Information
>5eu1 Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTM
KDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKM
MSKERLLALKRSM
Ligand information
Ligand ID5SW
InChIInChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
InChIKeyRBUYFHLQNPJMQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1C=C(c2ccncc2C1=O)c3cc(c(c(c3)OC)CN(C)C)OC
CACTVS 3.385COc1cc(cc(OC)c1CN(C)C)C2=CN(C)C(=O)c3cnccc23
FormulaC20 H23 N3 O3
Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
ChEMBLCHEMBL3823478
DrugBank
ZINCZINC000575448880
PDB chain5eu1 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5eu1 Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F44 F45 F47 V49 I53 N100 Y106
Binding residue
(residue number reindexed from 1)		F24 F25 F27 V29 I33 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=15.4nM
BindingDB: Kd=0.794328nM,IC50=19nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5eu1, PDBe:5eu1, PDBj:5eu1
PDBsum5eu1
PubMed26914985
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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