< Back to small molecule database

BDBM50520128

E3L058991
Internal ID: BDB058991
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058991/BDB058991.sdf
Basic Properties
Compound ID
E3L058991
Internal ID
BDB058991
Molecular formula
C28H29FN4O
Molecular weight
456.565000
Exact mass
456.232540
XLogP
5.0157
TPSA
62.8100
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 0.05500000 nM
1 activity record(s) imported
InChIKey
GOOQUIWHDCJDCE-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)c1
Aliases
BDBM50520128 (preferred) N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (source_name) BDBM50520128 (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:BDBM50520128 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520128 Open - 10.1021/acs.jmedchem.9b01608 PMID: 31858797
PubChem CID155556853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058991/BDB058991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058991/BDB058991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058991/BDB058991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058991/BDB058991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058991/BDB058991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520128 Kd 0.055 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1