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BDBM50621662

E3L063547
Internal ID: BDB063547
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB063547/BDB063547.sdf
Basic Properties
Compound ID
E3L063547
Internal ID
BDB063547
Molecular formula
C24H25ClF2N6O3
Molecular weight
518.952000
Exact mass
518.164473
XLogP
3.7787
TPSA
93.5400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 3.70000000 nM
1 activity record(s) imported
InChIKey
GBUBWTJMDIZQJI-FQEVSTJZSA-N
SMILES
COC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
Aliases
BDBM50621662 (preferred) (2S)-10-[[5-chloro-2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (source_name) BDBM50621662 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50621662 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621662 Open - 10.1021/acs.jmedchem.3c00155 PMID: 37026591
PubChem CID156276659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063547/BDB063547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063547/BDB063547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063547/BDB063547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063547/BDB063547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063547/BDB063547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50621662 IC50 3.7 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1