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BDBM50179226

E3L047667
Internal ID: BDB047667
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047667/BDB047667.sdf
Basic Properties
Compound ID
E3L047667
Internal ID
BDB047667
Molecular formula
C25H25N3O4
Molecular weight
431.492000
Exact mass
431.184506
XLogP
4.8793
TPSA
100.2700
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 759.00000000 nM
3 activity record(s) imported
InChIKey
UQTWKTKHAGSRJD-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C#N)c[nH]c12
Aliases
BDBM50179226 (preferred) 2-{5-[3-(3-cyano-7-propyl-1H-indol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid (source_name) BDBM50179226 (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:BDBM50179226 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179226 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179226 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11258987 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#N)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047667/BDB047667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047667/BDB047667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047667/BDB047667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047667/BDB047667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047667/BDB047667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179226 EC50 5211 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179226 IC50 759 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179226 EC50 9170 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1