< Back to small molecule database

BDBM21830

E3L000515
Internal ID: BDB000515
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000515/BDB000515.sdf
Basic Properties
Compound ID
E3L000515
Internal ID
BDB000515
Molecular formula
C21H21NO5
Molecular weight
367.401000
Exact mass
367.141973
XLogP
4.1802
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JVXRNVODACSYED-HNNXBMFYSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cnoc4c3)ccc21
Aliases
BDBM21830 (preferred) 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21830 (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:BDBM21830 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21830 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21830 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID24776383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cnoc4c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000515/BDB000515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000515/BDB000515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000515/BDB000515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000515/BDB000515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000515/BDB000515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21830 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21830 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1