< Back to small molecule database

BDBM50472045

E3L057566
Internal ID: BDB057566
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057566/BDB057566.sdf
Basic Properties
Compound ID
E3L057566
Internal ID
BDB057566
Molecular formula
C30H27N3O5S
Molecular weight
541.629000
Exact mass
541.167142
XLogP
5.7433
TPSA
104.9000
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 3.50000000 nM
3 activity record(s) imported
InChIKey
NUSIKGTVAZPOLW-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Nc2ccsc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50472045 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(2-benzoylthiophen-3-yl)amino]propanoic acid (source_name) BDBM50472045 (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:BDBM50472045 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472045 Open - 10.1021/jm980414r PMID: 9836622
PubChem CID10840203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Nc2ccsc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057566/BDB057566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057566/BDB057566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057566/BDB057566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057566/BDB057566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057566/BDB057566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472045 EC50 12 nM High DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472045 EC50 3.5 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472045 Ki 9.8 nM Very high DOI: 10.1021/jm980414r
PMID: 9836622 		1