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BDBM50621661

E3L063546
Internal ID: BDB063546
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB063546/BDB063546.sdf
Basic Properties
Compound ID
E3L063546
Internal ID
BDB063546
Molecular formula
C23H23ClF2N6O2
Molecular weight
488.926000
Exact mass
488.153908
XLogP
4.1538
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
SMBGAUXQNOXKIW-IBGZPJMESA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50621661 (preferred) (2S)-10-[[2-(azetidin-1-yl)-5-chloropyrimidin-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) BDBM50621661 (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:BDBM50621661 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621661 Open - 10.1021/acs.jmedchem.3c00155 PMID: 37026591
PubChem CID156277180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063546/BDB063546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063546/BDB063546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063546/BDB063546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063546/BDB063546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063546/BDB063546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50621661 IC50 5.5 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1