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BDBM50179245

E3L047686
Internal ID: BDB047686
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047686/BDB047686.sdf
Basic Properties
Compound ID
E3L047686
Internal ID
BDB047686
Molecular formula
C26H25F3N2O5
Molecular weight
502.489000
Exact mass
502.171557
XLogP
5.7526
TPSA
93.5500
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 2200.00000000 nM
3 activity record(s) imported
InChIKey
GHGWDIVXERLYFN-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
Aliases
BDBM50179245 (preferred) 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic Acid (source_name) BDBM50179245 (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:BDBM50179245 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179245 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179245 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11656305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047686/BDB047686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047686/BDB047686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047686/BDB047686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047686/BDB047686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047686/BDB047686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179245 EC50 2200 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179245 IC50 2405 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179245 EC50 >10000 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1