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BioLiP

Structure of PDB 6toh Chain A Binding Site BS02

Receptor Information
>6toh 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]
SCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVM
ATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand IDNQK
InChIInChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)
InChIKeyOTSZAULBNXSOMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl
FormulaC15 H12 Cl N5 O
Name2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
ChEMBLCHEMBL4542555
DrugBank
ZINC
PDB chain6toh 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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PDB6toh AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 G55 Y58 Q113 M114
Binding residue
(residue number reindexed from 1)		M45 A46 C47 G49 Y52 Q107 M108
Annotation score1
Binding affinityMOAD: ic50=10.5uM
BindingDB: IC50=10500nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6toh, PDBe:6toh, PDBj:6toh
PDBsum6toh
PubMed32275432
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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