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BDBM50428262

E3L055770
Internal ID: BDB055770
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055770/BDB055770.sdf
Basic Properties
Compound ID
E3L055770
Internal ID
BDB055770
Molecular formula
C19H19ClF3N3O
Molecular weight
397.828000
Exact mass
397.116875
XLogP
4.3629
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YTLAEOWNJMXXPD-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccccc2Cl)CC1
Aliases
BDBM50428262 (preferred) 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (source_name) BDBM50428262 (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:BDBM50428262 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428262 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID37442281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055770/BDB055770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055770/BDB055770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055770/BDB055770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055770/BDB055770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055770/BDB055770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428262 Kd >10000 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1