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BDBM50166299

E3L047245
Internal ID: BDB047245
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047245/BDB047245.sdf
Basic Properties
Compound ID
E3L047245
Internal ID
BDB047245
Molecular formula
C25H21F3N2O4
Molecular weight
470.447000
Exact mass
470.145342
XLogP
5.6752
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 466.00000000 nM
1 activity record(s) imported
InChIKey
QWIUQXRYJNRDFR-INIZCTEOSA-N
SMILES
Cc1c(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1ccccn1
Aliases
BDBM50166299 (preferred) (S)-2-[3-(2-Methyl-1-pyridin-2-yl-5-trifluoromethoxy-1H-indol-3-ylmethyl)-phenoxy]-propionic acid (source_name) BDBM50166299 (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:BDBM50166299 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166299 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44399829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047245/BDB047245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047245/BDB047245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047245/BDB047245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047245/BDB047245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047245/BDB047245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166299 IC50 466 nM Moderate DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1