Structure of PDB 7lzs Chain A Binding Site BS01

Receptor Information
>7lzs Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVM
ATAMYLQMEHVVDTCRKFIKAS
Ligand information
Ligand IDYJS
InChIInChI=1S/C26H25Cl2N7O5/c1-13-11-40-4-3-35(13)20-7-19(18(28)8-30-20)32-21(36)10-34-9-16(22-25(34)31-12-33(2)26(22)39)14-5-15(24(29)38)23(37)17(27)6-14/h5-9,12-13,37H,3-4,10-11H2,1-2H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1
InChIKeyNDRFFOKFYGUOKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N
CACTVS 3.385C[CH]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2
CACTVS 3.385C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2
ACDLabs 12.01NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2N=CN(C)C(=O)c12
OpenEye OEToolkits 2.0.7C[C@H]1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N
FormulaC26 H25 Cl2 N7 O5
Name3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
ChEMBLCHEMBL5279982
DrugBank
ZINC
PDB chain7lzs 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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PDB7lzs Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		H14 N21 R24 L25
Binding residue
(residue number reindexed from 1)		H8 N15 R18 L19
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7lzs, PDBe:7lzs, PDBj:7lzs
PDBsum7lzs
PubMed36793435
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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