< Back to small molecule database

BDBM50428236

E3L055744
Internal ID: BDB055744
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055744/BDB055744.sdf
Basic Properties
Compound ID
E3L055744
Internal ID
BDB055744
Molecular formula
C19H22N4O4
Molecular weight
370.409000
Exact mass
370.164105
XLogP
2.6075
TPSA
87.9500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
XUPWXLOPCYFDQV-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
Aliases
BDBM50428236 (preferred) 3-methoxy-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide (source_name) BDBM50428236 (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:BDBM50428236 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428236 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID2966069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055744/BDB055744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055744/BDB055744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055744/BDB055744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055744/BDB055744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055744/BDB055744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428236 Kd 1400 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1