< Back to small molecule database

BDBM50121417

E3L046116
Internal ID: BDB046116
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046116/BDB046116.sdf
Basic Properties
Compound ID
E3L046116
Internal ID
BDB046116
Molecular formula
C17H15Cl2NO4S
Molecular weight
400.283000
Exact mass
399.009884
XLogP
4.6857
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 600.00000000 nM
4 activity record(s) imported
InChIKey
NUFOUZIOJRXDFK-UHFFFAOYSA-N
SMILES
CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
Aliases
BDBM50121417 (preferred) 2-[(2,4-Dichlorobenzoyl)amino]-5-(2-methylsulfanylethoxy)benzoic acid (source_name) BDBM50121417 (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:BDBM50121417 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50121417 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50121417 Open - 10.1016/s0960-894x(02)00791-6 PMID: 12443777
PubChem CID10272292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046116/BDB046116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046116/BDB046116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046116/BDB046116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046116/BDB046116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046116/BDB046116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121417 EC50 2500 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50121417 Ki 19000 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121417 EC50 600 nM Moderate DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50121417 Ki 1600 nM Low DOI: 10.1016/s0960-894x(02)00791-6
PMID: 12443777 		1