Structure of PDB 6ton Chain A Binding Site BS02

Receptor Information
>6ton 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 IDNR5
InChIInChI=1S/C25H35ClN6O3/c1-23(2,34)10-11-32-19-12-16(8-9-18(19)30(7)22(32)33)28-20-17(26)13-27-21(29-20)31-14-24(3,4)35-25(5,6)15-31/h8-9,12-13,34H,10-11,14-15H2,1-7H3,(H,27,28,29)
InChIKeyBGCPLWWYPZAURQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C
CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12
FormulaC25 H35 Cl N6 O3
Name5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
ChEMBLCHEMBL4574515
DrugBank
ZINC
PDB chain6ton 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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PDB6ton AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 G55 Y58 Q113 M114 E115
Binding residue
(residue number reindexed from 1)		M47 A48 C49 G51 Y54 Q109 M110 E111
Annotation score1
Binding affinityMOAD: ic50=0.097uM
BindingDB: IC50=97nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ton, PDBe:6ton, PDBj:6ton
PDBsum6ton
PubMed32275432
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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