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2-Chloro-5-nitrobenzanilide

E3L003010
Internal ID: BDB003010
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003010/BDB003010.sdf
Basic Properties
Compound ID
E3L003010
Internal ID
BDB003010
Molecular formula
C13H9ClN2O3
Molecular weight
276.679000
Exact mass
276.030170
XLogP
3.5005
TPSA
72.2400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
DNTSIBUQMRRYIU-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
Aliases
BDBM55936 (preferred) 2-Chloro-5-nitrobenzanilide (source_name) BDBM55936 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM55936 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55936 Open - 10.7270/Q2B85DVJ; 10.1021/acs.jmedchem.9b00187 PMID: 39291000; 31294974
PubChem CID644213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003010/BDB003010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003010/BDB003010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003010/BDB003010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003010/BDB003010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003010/BDB003010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM55936 IC50 3.3 nM Very high DOI: 10.7270/Q2B85DVJ
PMID: 39291000 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM55936 EC50 2 nM Very high DOI: 10.1021/acs.jmedchem.9b00187
PMID: 31294974 		1