< Back to small molecule database

BDBM50530339

E3L059523
Internal ID: BDB059523
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059523/BDB059523.sdf
Basic Properties
Compound ID
E3L059523
Internal ID
BDB059523
Molecular formula
C17H16F3N3O3
Molecular weight
367.327000
Exact mass
367.114376
XLogP
3.5812
TPSA
84.3400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
CMLCPUXRARJXQZ-UHFFFAOYSA-N
SMILES
O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1
Aliases
BDBM50530339 (preferred) 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid (source_name) BDBM50530339 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530339 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530339 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155541634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059523/BDB059523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059523/BDB059523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059523/BDB059523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059523/BDB059523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059523/BDB059523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530339 EC50 11000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records