< Back to small molecule database

BDBM50631543

E3L064369
Internal ID: BDB064369
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064369/BDB064369.sdf
Basic Properties
Compound ID
E3L064369
Internal ID
BDB064369
Molecular formula
C30H27F3N6O3
Molecular weight
576.579000
Exact mass
576.209673
XLogP
5.5091
TPSA
87.3000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 0.03900000 nM
1 activity record(s) imported
InChIKey
FRYNOSFCEFAFOX-UHFFFAOYSA-N
SMILES
CCc1cc(OC)c2nccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
Aliases
BDBM50631543 (preferred) 4-(6-Ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM50631543 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631543 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631543 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID155382186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(OC)c2nccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064369/BDB064369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064369/BDB064369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064369/BDB064369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064369/BDB064369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064369/BDB064369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631543 Ki 0.039 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1