Structure of PDB 8ibq Chain A Binding Site BS01

Receptor Information
>8ibq Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand IDOWO
InChIInChI=1S/C18H16FN5/c1-10-15(11(2)24(3)23-10)14-6-4-5-12(16(14)19)13-7-8-20-18-17(13)21-9-22-18/h4-9H,1-3H3,(H,20,21,22)
InChIKeyRPWDTXPUVLCSDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(c1C)c2cccc(c2F)c3ccnc4nc[nH]c34
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C)c2cccc(c2F)c3ccnc4c3[nH]cn4
FormulaC18 H16 F N5
Name7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8ibq 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

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PDB8ibq Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 V45 L50 L52 N98 I104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8ibq, PDBe:8ibq, PDBj:8ibq
PDBsum8ibq
PubMed37382379
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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