Structure of PDB 5eu1 Chain A Binding Site BS01

Receptor Information
>5eu1 Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS
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 A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5eu1 Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F44 F45 V49 I53 A54 N100 Y106
Binding residue
(residue number reindexed from 1)		F23 F24 V28 I32 A33 N79 Y85
Annotation score1
Binding affinityMOAD: Kd=15.4nM
PDBbind-CN: -logKd/Ki=7.81,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)

[Back to BioLiP]