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BDBM21831

E3L000516
Internal ID: BDB000516
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000516/BDB000516.sdf
Basic Properties
Compound ID
E3L000516
Internal ID
BDB000516
Molecular formula
C22H22F3NO6
Molecular weight
453.413000
Exact mass
453.139922
XLogP
3.6434
TPSA
97.2500
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 5000.00000000 nM
2 activity record(s) imported
InChIKey
JXUHAEOELQCJNF-YXWRBFHGSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4c(c3)ONC4(O)C(F)(F)F)ccc21
Aliases
BDBM21831 (preferred) 2-[(1S)-5-(3-{[3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1,2-benzoxazol-6-yl]oxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21831 (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:BDBM21831 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21831 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21831 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID24776384 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(OCCCOc3ccc4c(c3)ONC4(O)C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000516/BDB000516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000516/BDB000516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000516/BDB000516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000516/BDB000516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000516/BDB000516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21831 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21831 EC50 5000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1