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BDBM50157920

E3L047045
Internal ID: BDB047045
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047045/BDB047045.sdf
Basic Properties
Compound ID
E3L047045
Internal ID
BDB047045
Molecular formula
C29H26F3NO6
Molecular weight
541.522000
Exact mass
541.171222
XLogP
6.3782
TPSA
86.9900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
WTIUDROYDYCRCV-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
Aliases
BDBM50157920 (preferred) 2-{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-2-methyl-propionic acid (source_name) BDBM50157920 (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:BDBM50157920 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50157920 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157920 Open - 10.1016/j.bmcl.2004.10.068 PMID: 15603954
PubChem CID10280496 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(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047045/BDB047045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047045/BDB047045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047045/BDB047045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047045/BDB047045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047045/BDB047045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157920 IC50 2770 nM Low DOI: 10.1016/j.bmcl.2004.10.068
PMID: 15603954 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157920 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2004.10.068
PMID: 15603954 		1