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BDBM50179228

E3L047669
Internal ID: BDB047669
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047669/BDB047669.sdf
Basic Properties
Compound ID
E3L047669
Internal ID
BDB047669
Molecular formula
C24H26N2O4
Molecular weight
406.482000
Exact mass
406.189257
XLogP
5.0076
TPSA
76.4800
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 1209.00000000 nM
3 activity record(s) imported
InChIKey
CGCPCNSRHIHPCV-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc[nH]c12
Aliases
BDBM50179228 (preferred) 2-{5-[3-(7-propyl-1H-indol-6-yl)propoxy]indol-1-yl}ethanoic acid (source_name) BDBM50179228 (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:BDBM50179228 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179228 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179228 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID44405121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047669/BDB047669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047669/BDB047669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047669/BDB047669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047669/BDB047669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047669/BDB047669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179228 EC50 1209 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179228 IC50 4809 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179228 EC50 1810 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1