Structure of PDB 6toj Chain A Binding Site BS01

Receptor Information
>6toj Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKT
VLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLR
EGNIMAVMATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand IDNQQ
InChIInChI=1S/C19H20ClN5O2/c1-19(2,27)7-9-25-16-10-12(4-5-15(16)24(3)18(25)26)23-14-6-8-22-17(20)13(14)11-21/h4-6,8,10,27H,7,9H2,1-3H3,(H,22,23)
InChIKeyMSNMXJGUICGVME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O
CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
FormulaC19 H20 Cl N5 O2
Name2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
ChEMBLCHEMBL4572689
DrugBank
ZINC
PDB chain6toj 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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PDB6toj AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 G55 Y58 Q113 M114 E115
Binding residue
(residue number reindexed from 1)		M53 A54 C55 G57 Y60 Q115 M116 E117
Annotation score1
Binding affinityMOAD: ic50=0.86uM
BindingDB: IC50=860nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6toj, PDBe:6toj, PDBj:6toj
PDBsum6toj
PubMed32275432
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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