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BDBM50173363

E3L047454
Internal ID: BDB047454
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047454/BDB047454.sdf
Basic Properties
Compound ID
E3L047454
Internal ID
BDB047454
Molecular formula
C23H13F6NO3
Molecular weight
465.349000
Exact mass
465.079963
XLogP
7.1586
TPSA
51.4600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 107.00000000 nM
2 activity record(s) imported
InChIKey
NEXABUMCTWIWDJ-UHFFFAOYSA-N
SMILES
O=C(O)c1c(Oc2cccc(C(F)(F)F)c2)c2ccccc2n1-c1ccc(C(F)(F)F)cc1
Aliases
BDBM50173363 (preferred) 3-(3-Trifluoromethyl-phenoxy)-1-(4-trifluoromethyl-phenyl)-1H-indole-2-carboxylic acid (source_name) BDBM50173363 (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:BDBM50173363 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173363 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173363 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1c(Oc2cccc(C(F)(F)F)c2)c2ccccc2n1-c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047454/BDB047454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047454/BDB047454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047454/BDB047454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047454/BDB047454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047454/BDB047454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173363 IC50 3197 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173363 IC50 107 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1