Structure of PDB 5s9p Chain E Binding Site BS02
Receptor Information
>5s9p Chain E (length=128) Species:
9606
(Homo sapiens) [
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GHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID
YW4
InChI
InChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32)
InChIKey
CPMHHQADTDWUSX-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)C(C)(C)O
ACDLabs 12.01
Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
OpenEye OEToolkits 2.0.7
Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc5ccccc5)C(C)(C)O)C(=O)N
Formula
C28 H27 N3 O3
Name
9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
ChEMBL
CHEMBL3786449
DrugBank
ZINC
ZINC000214547984
PDB chain
5s9p Chain E Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
5s9p
Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
W81 P82 F83 Q85 D88 L92 I146 M149
Binding residue
(residue number reindexed from 1)
W41 P42 F43 Q45 D48 L52 I106 M109
Annotation score
1
Binding affinity
BindingDB: IC50=<50nM
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:5s9p
,
PDBe:5s9p
,
PDBj:5s9p
PDBsum
5s9p
PubMed
34543572
UniProt
O60885
|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)
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