Structure of PDB 6tok Chain A Binding Site BS02

Receptor Information
>6tok 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]
ADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACS
GLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMA
VMATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand IDNQT
InChIInChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)
InChIKeyUQSUWLFWPLYJIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C
FormulaC22 H26 Cl N7 O2
Name5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
ChEMBLCHEMBL4451702
DrugBank
ZINC
PDB chain6tok 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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PDB6tok AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 G55 Y58 Q113
Binding residue
(residue number reindexed from 1)		M47 A48 C49 G51 Y54 Q109
Annotation score1
Binding affinityMOAD: ic50=0.26uM
BindingDB: IC50=260nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6tok, PDBe:6tok, PDBj:6tok
PDBsum6tok
PubMed32275432
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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