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BDBM50166297

E3L047243
Internal ID: BDB047243
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047243/BDB047243.sdf
Basic Properties
Compound ID
E3L047243
Internal ID
BDB047243
Molecular formula
C30H25F3N2O5
Molecular weight
550.533000
Exact mass
550.171557
XLogP
6.8370
TPSA
82.8100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 135.00000000 nM
1 activity record(s) imported
InChIKey
HFDQWXYALPKUQX-SFHVURJKSA-N
SMILES
COc1ccc2nc(-n3c(C)c(Cc4cccc(O[C@@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)ccc2c1
Aliases
BDBM50166297 (preferred) (S)-2-{3-[1-(6-Methoxy-quinolin-2-yl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid (source_name) BDBM50166297 (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:BDBM50166297 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166297 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44399878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(-n3c(C)c(Cc4cccc(O[C@@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047243/BDB047243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047243/BDB047243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047243/BDB047243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047243/BDB047243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047243/BDB047243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166297 IC50 135 nM Moderate DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1