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2-chloro-N-(5-nitro-2-piperazin-1-ylphenyl)benzamide

E3L055753
Internal ID: BDB055753
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055753/BDB055753.sdf
Basic Properties
Compound ID
E3L055753
Internal ID
BDB055753
Molecular formula
C17H17ClN4O3
Molecular weight
360.801000
Exact mass
360.098918
XLogP
2.9101
TPSA
87.5100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd > 20000.00000000 nM
1 activity record(s) imported
InChIKey
UDAPACXOKFFESJ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc([N+](=O)[O-])ccc1N1CCNCC1)c1ccccc1Cl
Aliases
BDBM50428245 (preferred) 2-chloro-N-(5-nitro-2-piperazin-1-ylphenyl)benzamide (source_name) BDBM50428245 (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:BDBM50428245 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428245 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID71718908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc([N+](=O)[O-])ccc1N1CCNCC1)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055753/BDB055753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055753/BDB055753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055753/BDB055753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055753/BDB055753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055753/BDB055753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428245 Kd >20000 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1