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BDBM50535440

E3L059761
Internal ID: BDB059761
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059761/BDB059761.sdf
Basic Properties
Compound ID
E3L059761
Internal ID
BDB059761
Molecular formula
C25H23F3N2O4
Molecular weight
472.463000
Exact mass
472.160992
XLogP
6.9843
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
IVNPTURJCAQYEW-QVIHXGFCSA-N
SMILES
CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50535440 (preferred) BDBM50535440 (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:BDBM50535440 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535440 Open - 10.1021/acsmedchemlett.8b00574 PMID: 30996794
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059761/BDB059761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059761/BDB059761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059761/BDB059761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059761/BDB059761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059761/BDB059761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50535440 EC50 2200 nM Low DOI: 10.1021/acsmedchemlett.8b00574
PMID: 30996794 		1