< Back to small molecule database

2-chloro-N-[5-nitro-2-(1-piperidinyl)phenyl]benzamide

E3L055757
Internal ID: BDB055757
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055757/BDB055757.sdf
Basic Properties
Compound ID
E3L055757
Internal ID
BDB055757
Molecular formula
C18H18ClN3O3
Molecular weight
359.813000
Exact mass
359.103669
XLogP
4.4908
TPSA
75.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd > 20000.00000000 nM
1 activity record(s) imported
InChIKey
NUZBTILHBGOJEY-UHFFFAOYSA-N
SMILES
O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCCC1)c1ccccc1Cl
Aliases
BDBM50428249 (preferred) 2-chloro-N-[5-nitro-2-(1-piperidinyl)phenyl]benzamide (source_name) BDBM50428249 (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:BDBM50428249 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428249 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID2966177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCCC1)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055757/BDB055757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055757/BDB055757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055757/BDB055757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055757/BDB055757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055757/BDB055757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428249 Kd >20000 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1