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BDBM50631532

E3L064358
Internal ID: BDB064358
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064358/BDB064358.sdf
Basic Properties
Compound ID
E3L064358
Internal ID
BDB064358
Molecular formula
C29H29FN4O4
Molecular weight
516.573000
Exact mass
516.217284
XLogP
4.4784
TPSA
81.7100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.05100000 nM
1 activity record(s) imported
InChIKey
ORUSYCGZISHLQU-UHFFFAOYSA-N
SMILES
COc1cc(CN2COc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Aliases
BDBM50631532 (preferred) 3-[(3,5-dimethoxyphenyl)methyl]-8-(4-fluoro-2-methylphenyl)-6-[(2-imino-3-methylimidazol-1-yl)methyl]-2H-1,3-benzoxazin-4-one (source_name) BDBM50631532 (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:BDBM50631532 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631532 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID172442286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2COc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064358/BDB064358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064358/BDB064358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064358/BDB064358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064358/BDB064358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064358/BDB064358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631532 Ki 0.051 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1