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BDBM50173355

E3L047446
Internal ID: BDB047446
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047446/BDB047446.sdf
Basic Properties
Compound ID
E3L047446
Internal ID
BDB047446
Molecular formula
C23H16F3NO4
Molecular weight
427.378000
Exact mass
427.103143
XLogP
6.1484
TPSA
60.6900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 115.00000000 nM
3 activity record(s) imported
InChIKey
KYUONBXQBMWVRC-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
Aliases
BDBM50173355 (preferred) 1-(4-Methoxy-phenyl)-3-(3-trifluoromethyl-phenoxy)-1H-indole-2-carboxylic acid (source_name) BDBM50173355 (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:BDBM50173355 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173355 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173355 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047446/BDB047446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047446/BDB047446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047446/BDB047446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047446/BDB047446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047446/BDB047446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173355 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173355 IC50 115 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173355 EC50 334 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1