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BDBM50166295

E3L047241
Internal ID: BDB047241
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047241/BDB047241.sdf
Basic Properties
Compound ID
E3L047241
Internal ID
BDB047241
Molecular formula
C28H22ClF3N2O6
Molecular weight
574.939000
Exact mass
574.111849
XLogP
7.0834
TPSA
95.9500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
QRGIUBNDZNAVAU-OAHLLOKOSA-N
SMILES
COc1ccc2c(-n3c(C)c(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc43)noc2c1
Aliases
BDBM50166295 (preferred) (R)-2-{4-Chloro-3-[1-(6-methoxy-benzo[d]isoxazol-3-yl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid (source_name) BDBM50166295 (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:BDBM50166295 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166295 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44399983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(-n3c(C)c(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc43)noc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047241/BDB047241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047241/BDB047241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047241/BDB047241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047241/BDB047241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047241/BDB047241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166295 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166295 EC50 3 nM Very high DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1