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BDBM50520126

E3L058989
Internal ID: BDB058989
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058989/BDB058989.sdf
Basic Properties
Compound ID
E3L058989
Internal ID
BDB058989
Molecular formula
C26H23Cl2FN4O
Molecular weight
497.401000
Exact mass
496.123295
XLogP
5.7057
TPSA
62.8100
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 0.03000000 nM
1 activity record(s) imported
InChIKey
PLTUYQPTAZNZMJ-UHFFFAOYSA-N
SMILES
Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM50520126 (preferred) N-[(3,4-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (source_name) BDBM50520126 (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:BDBM50520126 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520126 Open - 10.1021/acs.jmedchem.9b01608 PMID: 31858797
PubChem CID155554755 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)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058989/BDB058989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058989/BDB058989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058989/BDB058989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058989/BDB058989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058989/BDB058989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520126 Kd 0.03 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1