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BDBM50418574

E3L055507
Internal ID: BDB055507
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055507/BDB055507.sdf
Basic Properties
Compound ID
E3L055507
Internal ID
BDB055507
Molecular formula
C31H29N3O6S
Molecular weight
571.655000
Exact mass
571.177707
XLogP
5.2836
TPSA
121.9700
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 123.00000000 nM
4 activity record(s) imported
InChIKey
MRFJHLGKGUJDAA-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50418574 (preferred) 2-[2-(Benzenesulfonyl)anilino]-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid (source_name) BDBM50418574 (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:BDBM50418574 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418574 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10626890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055507/BDB055507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055507/BDB055507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055507/BDB055507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055507/BDB055507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055507/BDB055507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418574 EC50 2188 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418574 EC50 1820 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418574 Ki 123 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418574 Ki 147000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1