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N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetamide

E3L055749
Internal ID: BDB055749
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055749/BDB055749.sdf
Basic Properties
Compound ID
E3L055749
Internal ID
BDB055749
Molecular formula
C13H18N4O3
Molecular weight
278.312000
Exact mass
278.137890
XLogP
1.3050
TPSA
78.7200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FSQBTKZGKQMDMQ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
Aliases
BDBM50428241 (preferred) N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetamide (source_name) BDBM50428241 (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:BDBM50428241 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428241 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID2966356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055749/BDB055749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055749/BDB055749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055749/BDB055749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055749/BDB055749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055749/BDB055749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428241 Kd >10000 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1