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PPARalpha/delta agonist 1

E3L061605
Internal ID: BDB061605
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061605/BDB061605.sdf
Basic Properties
Compound ID
E3L061605
Internal ID
BDB061605
Molecular formula
C22H22F3N3O5
Molecular weight
465.428000
Exact mass
465.151155
XLogP
3.8397
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 3.20000000 nM
6 activity record(s) imported
InChIKey
IUEFKAHLCBNPMM-UHFFFAOYSA-N
SMILES
Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50584465 (preferred) PPARalpha/delta agonist 1 (source_name) BDBM50584465 (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:BDBM50584465 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584465 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584465 Open - 10.1021/acs.jmedchem.1c02002; 10.1021/acs.jmedchem.2c02123 PMID: 35060744; 37243609
PubChem CID162423128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061605/BDB061605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061605/BDB061605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061605/BDB061605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061605/BDB061605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061605/BDB061605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584465 EC50 7 nM Very high DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584465 EC50 3.2 nM Very high DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584465 EC50 7.4 nM Very high DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584465 EC50 1868 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584465 EC50 2060 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584465 EC50 1316 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1