< Back to small molecule database

BDBM50166303

E3L047249
Internal ID: BDB047249
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047249/BDB047249.sdf
Basic Properties
Compound ID
E3L047249
Internal ID
BDB047249
Molecular formula
C27H21F3N2O4
Molecular weight
494.469000
Exact mass
494.145342
XLogP
6.0386
TPSA
73.4800
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
XZAJIYHJMAFTGB-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2c(C)c(Cc3cccc(OCC#N)c3)c3cc(OC(F)(F)F)ccc32)cc1
Aliases
BDBM50166303 (preferred) {3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-acetonitrile (source_name) BDBM50166303 (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:BDBM50166303 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166303 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44400131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2c(C)c(Cc3cccc(OCC#N)c3)c3cc(OC(F)(F)F)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047249/BDB047249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047249/BDB047249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047249/BDB047249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047249/BDB047249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047249/BDB047249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166303 IC50 42 nM High DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166303 EC50 16 nM High DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1