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BDBM50166292

E3L047238
Internal ID: BDB047238
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047238/BDB047238.sdf
Basic Properties
Compound ID
E3L047238
Internal ID
BDB047238
Molecular formula
C27H24F3NO5
Molecular weight
499.485000
Exact mass
499.160658
XLogP
6.2888
TPSA
69.9200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
WASROFIOUZGJFW-KRWDZBQOSA-N
SMILES
COc1ccc(-n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
Aliases
BDBM50166292 (preferred) (S)-2-{3-[1-(4-Methoxy-phenyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid (source_name) BDBM50166292 (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:BDBM50166292 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166292 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44399778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047238/BDB047238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047238/BDB047238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047238/BDB047238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047238/BDB047238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047238/BDB047238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166292 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166292 EC50 3 nM Very high DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1