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BDBM50520122

E3L058985
Internal ID: BDB058985
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058985/BDB058985.sdf
Basic Properties
Compound ID
E3L058985
Internal ID
BDB058985
Molecular formula
C27H24F4N4O2
Molecular weight
512.507000
Exact mass
512.183539
XLogP
5.2975
TPSA
72.0400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
XAYYLIMJMPHLEU-UHFFFAOYSA-N
SMILES
Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1
Aliases
BDBM50520122 (preferred) 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (source_name) BDBM50520122 (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:BDBM50520122 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520122 Open - 10.1021/acs.jmedchem.9b01608 PMID: 31858797
PubChem CID155544527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058985/BDB058985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058985/BDB058985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058985/BDB058985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058985/BDB058985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058985/BDB058985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520122 Kd 16 nM High DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1