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BDBM50166301

E3L047247
Internal ID: BDB047247
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047247/BDB047247.sdf
Basic Properties
Compound ID
E3L047247
Internal ID
BDB047247
Molecular formula
C28H22F3NO4
Molecular weight
493.481000
Exact mass
493.150093
XLogP
6.1482
TPSA
49.6900
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
HEMWJRLDDQKGLA-UHFFFAOYSA-N
SMILES
C#CCOc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1
Aliases
BDBM50166301 (preferred) (4-Methoxy-phenyl)-[2-methyl-3-(3-prop-2-ynyloxy-benzyl)-5-trifluoromethoxy-indol-1-yl]-methanone (source_name) BDBM50166301 (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:BDBM50166301 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166301 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID44399967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047247/BDB047247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047247/BDB047247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047247/BDB047247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047247/BDB047247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047247/BDB047247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166301 IC50 62 nM High DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166301 EC50 31 nM High DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1