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BDBM21837

E3L000522
Internal ID: BDB000522
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000522/BDB000522.sdf
Basic Properties
Compound ID
E3L000522
Internal ID
BDB000522
Molecular formula
C25H29NO4
Molecular weight
407.510000
Exact mass
407.209658
XLogP
5.4728
TPSA
71.5500
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 460.00000000 nM
2 activity record(s) imported
InChIKey
COMKHPFSTDCPRN-SFHVURJKSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
Aliases
BDBM21837 (preferred) 2-[(1S)-5-{3-[(4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21837 (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:BDBM21837 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21837 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21837 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID24776390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000522/BDB000522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000522/BDB000522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000522/BDB000522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000522/BDB000522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000522/BDB000522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21837 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21837 EC50 460 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1