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BDBM50631542

E3L064368
Internal ID: BDB064368
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064368/BDB064368.sdf
Basic Properties
Compound ID
E3L064368
Internal ID
BDB064368
Molecular formula
C28H23F3N6O3
Molecular weight
548.525000
Exact mass
548.178373
XLogP
4.9467
TPSA
87.3000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 0.03300000 nM
1 activity record(s) imported
InChIKey
FKSTZJVXESJFRS-UHFFFAOYSA-N
SMILES
COc1cnc2cccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
Aliases
BDBM50631542 (preferred) 7-(Imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM50631542 (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:BDBM50631542 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631542 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID155382278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc2cccc(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/BDB064368/BDB064368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064368/BDB064368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064368/BDB064368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064368/BDB064368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064368/BDB064368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631542 Ki 0.033 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1