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BDBM21829

E3L000514
Internal ID: BDB000514
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000514/BDB000514.sdf
Basic Properties
Compound ID
E3L000514
Internal ID
BDB000514
Molecular formula
C22H23NO5
Molecular weight
381.428000
Exact mass
381.157623
XLogP
4.4886
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 3660.00000000 nM
2 activity record(s) imported
InChIKey
OSVNFBIFFWEZCZ-INIZCTEOSA-N
SMILES
Cc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
Aliases
BDBM21829 (preferred) 2-[(1S)-5-{3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21829 (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:BDBM21829 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21829 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21829 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID24776382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000514/BDB000514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000514/BDB000514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000514/BDB000514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000514/BDB000514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000514/BDB000514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21829 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21829 EC50 3660 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1