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BDBM50568101

E3L060755
Internal ID: BDB060755
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060755/BDB060755.sdf
Basic Properties
Compound ID
E3L060755
Internal ID
BDB060755
Molecular formula
C33H39N3O7
Molecular weight
589.689000
Exact mass
589.278801
XLogP
4.8929
TPSA
114.0400
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
EC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
ODJNFVZOGFOZSK-UHFFFAOYSA-N
SMILES
COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC
Aliases
BDBM50568101 (preferred) 2-Methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (source_name) BDBM50568101 (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:BDBM50568101 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50568101 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568101 Open - 10.1016/j.bmc.2021.116193 PMID: 34022528
PubChem CID137544922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060755/BDB060755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060755/BDB060755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060755/BDB060755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060755/BDB060755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060755/BDB060755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50568101 EC50 3 nM Very high DOI: 10.1016/j.bmc.2021.116193
PMID: 34022528 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50568101 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2021.116193
PMID: 34022528 		1