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BDBM50418566

E3L055499
Internal ID: BDB055499
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055499/BDB055499.sdf
Basic Properties
Compound ID
E3L055499
Internal ID
BDB055499
Molecular formula
C32H28N2O5S
Molecular weight
552.652000
Exact mass
552.171893
XLogP
6.3620
TPSA
92.8700
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 33.00000000 nM
4 activity record(s) imported
InChIKey
OSBXMUFWXZFKJS-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Sc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50418566 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylphenyl)sulfanylpropanoic acid (source_name) BDBM50418566 (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:BDBM50418566 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418566 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10506906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Sc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055499/BDB055499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055499/BDB055499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055499/BDB055499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055499/BDB055499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055499/BDB055499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418566 EC50 1380 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418566 EC50 1349 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418566 Ki 33 nM High DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418566 Ki 132000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1