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2-Chloro-5-nitro-N-4-pyridinylbenzamide

E3L050363
Internal ID: BDB050363
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050363/BDB050363.sdf
Basic Properties
Compound ID
E3L050363
Internal ID
BDB050363
Molecular formula
C12H8ClN3O3
Molecular weight
277.667000
Exact mass
277.025419
XLogP
2.8955
TPSA
85.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 1.00000000 nM
5 activity record(s) imported
InChIKey
FRPJSHKMZHWJBE-UHFFFAOYSA-N
SMILES
O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
Aliases
BDBM50266373 (preferred) 2-Chloro-5-nitro-N-4-pyridinylbenzamide (source_name) BDBM50266373 (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:BDBM50266373 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266373 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266373 Open - 10.1016/j.ejmech.2008.01.032; 10.7270/Q25M69ZX; 10.7270/Q2Z60TR5; 10.7270/Q2B85DVJ PMID: 18329752; 36542958; 39185622; 39291000
PubChem CID2777391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050363/BDB050363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050363/BDB050363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050363/BDB050363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050363/BDB050363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050363/BDB050363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50266373 IC50 2950 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266373 IC50 320 nM Moderate DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266373 IC50 4.7 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266373 IC50 1000 nM Moderate DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266373 IC50 1 nM Very high DOI: 10.7270/Q2B85DVJ
PMID: 39291000 		1