Structure of PDB 5hm0 Chain A Binding Site BS01

Receptor Information
>5hm0 Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID62V
InChIInChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)22-21-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyLVBAGZIAQBWUJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c-2c(on1)CN=C(c3c2cccc3)c4ccc(cc4)Cl
CACTVS 3.385Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12
ACDLabs 12.01c1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4
FormulaC18 H13 Cl N2 O
Name6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
ChEMBLCHEMBL5281776
DrugBank
ZINCZINC000146408371
PDB chain5hm0 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]
PDB5hm0 Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
Resolution1.395 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 I146
Binding residue
(residue number reindexed from 1)		W40 P41 L51 I105
Annotation score1
Binding affinityMOAD: ic50=0.44uM
PDBbind-CN: -logKd/Ki=6.36,IC50=0.44uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5hm0, PDBe:5hm0, PDBj:5hm0
PDBsum5hm0
PubMed26815195
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]