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BDBM50520130

E3L058993
Internal ID: BDB058993
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058993/BDB058993.sdf
Basic Properties
Compound ID
E3L058993
Internal ID
BDB058993
Molecular formula
C28H29FN4O3
Molecular weight
488.563000
Exact mass
488.222369
XLogP
4.4161
TPSA
81.2700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 0.04900000 nM
2 activity record(s) imported
InChIKey
PSABMKXBOJUOBD-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1
Aliases
BDBM50520130 (preferred) N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (source_name) BDBM50520130 (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:BDBM50520130 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520130 Open - 10.1021/acs.jmedchem.3c01529; 10.1021/acs.jmedchem.9b01608 PMID: 38085679; 31858797
PubChem CID145946119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058993/BDB058993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058993/BDB058993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058993/BDB058993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058993/BDB058993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058993/BDB058993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520130 Kd 0.049 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520130 Ki 0.049 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1