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PPAR|A/|A agonist 3

E3L064964
Internal ID: BDB064964
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064964/BDB064964.sdf
Basic Properties
Compound ID
E3L064964
Internal ID
BDB064964
Molecular formula
C27H26FN3O2S
Molecular weight
475.589000
Exact mass
475.172976
XLogP
6.9762
TPSA
55.7400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
EC50 unknown 493.00000000 nM
2 activity record(s) imported
InChIKey
XZZBEVKWMQCPFH-MUFRIFMGSA-N
SMILES
CC1(CC/C=N/Nc2nc3ccccc3s2)CCc2cc(OCc3ccc(F)cc3)ccc2O1
Aliases
BDBM50643353 (preferred) PPAR|A/|A agonist 3 (source_name) BDBM50643353 (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:BDBM50643353 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643353 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643353 Open - 10.7270/Q2Q244WN PMID: 38185055
PubChem CID170453213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(CC/C=N/Nc2nc3ccccc3s2)CCc2cc(OCc3ccc(F)cc3)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064964/BDB064964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064964/BDB064964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064964/BDB064964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064964/BDB064964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064964/BDB064964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50643353 EC50 493 nM Moderate DOI: 10.7270/Q2Q244WN
PMID: 38185055 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50643353 EC50 3270 nM Low DOI: 10.7270/Q2Q244WN
PMID: 38185055 		1