< Back to small molecule database

BDBM50621663

E3L063548
Internal ID: BDB063548
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB063548/BDB063548.sdf
Basic Properties
Compound ID
E3L063548
Internal ID
BDB063548
Molecular formula
C23H21ClF4N6O2
Molecular weight
524.906000
Exact mass
524.135064
XLogP
4.3990
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
JNUQAESGHXAITM-SFHVURJKSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(F)(F)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50621663 (preferred) (2S)-10-[[5-chloro-2-(3,3-difluoroazetidin-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) BDBM50621663 (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:BDBM50621663 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621663 Open - 10.1021/acs.jmedchem.3c00155 PMID: 37026591
PubChem CID156276796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CC(F)(F)C5)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/BDB063548/BDB063548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063548/BDB063548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063548/BDB063548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063548/BDB063548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063548/BDB063548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50621663 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1