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BDBM50173351

E3L047442
Internal ID: BDB047442
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047442/BDB047442.sdf
Basic Properties
Compound ID
E3L047442
Internal ID
BDB047442
Molecular formula
C30H25F3N2O4
Molecular weight
534.534000
Exact mass
534.176642
XLogP
8.5577
TPSA
76.4800
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
CKICIGYCPKEFTC-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4ccc[nH]4)ccc32)cc1
Aliases
BDBM50173351 (preferred) 1-(4-tert-Butyl-phenyl)-5-(1H-pyrrol-2-yloxy)-3-(3-trifluoromethyl-phenoxy)-1H-indole-2-carboxylic acid (source_name) BDBM50173351 (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:BDBM50173351 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173351 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173351 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4ccc[nH]4)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047442/BDB047442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047442/BDB047442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047442/BDB047442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047442/BDB047442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047442/BDB047442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173351 IC50 9024 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173351 IC50 11 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173351 EC50 126 nM Moderate DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1