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BDBM50121416

E3L046115
Internal ID: BDB046115
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046115/BDB046115.sdf
Basic Properties
Compound ID
E3L046115
Internal ID
BDB046115
Molecular formula
C21H13Cl2NO5
Molecular weight
430.243000
Exact mass
429.017078
XLogP
5.3091
TPSA
103.7000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 1400.00000000 nM
4 activity record(s) imported
InChIKey
PKHBDCMHNSWKKS-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)O)c2)c1
Aliases
BDBM50121416 (preferred) 5-(3-Carboxyphenyl)-2-[(2,4-dichlorobenzoyl)amino]benzoic acid (source_name) BDBM50121416 (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:BDBM50121416 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50121416 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50121416 Open - 10.1016/s0960-894x(02)00791-6 PMID: 12443777
PubChem CID10274271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046115/BDB046115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046115/BDB046115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046115/BDB046115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046115/BDB046115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046115/BDB046115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121416 EC50 >100000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121416 Ki 67000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121416 EC50 >100000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121416 Ki 1400 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1