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BDBM21835

E3L000520
Internal ID: BDB000520
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000520/BDB000520.sdf
Basic Properties
Compound ID
E3L000520
Internal ID
BDB000520
Molecular formula
C23H25NO4
Molecular weight
379.456000
Exact mass
379.178358
XLogP
4.5307
TPSA
60.6900
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 1030.00000000 nM
2 activity record(s) imported
InChIKey
QHEUOOHYXBVNFY-KRWDZBQOSA-N
SMILES
Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21
Aliases
BDBM21835 (preferred) ((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM21835 (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:BDBM21835 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21835 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21835 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID24776388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000520/BDB000520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000520/BDB000520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000520/BDB000520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000520/BDB000520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000520/BDB000520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21835 EC50 6700 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21835 EC50 1030 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1