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BDBM412340

E3L017508
Internal ID: BDB017508
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB017508/BDB017508.sdf
Basic Properties
Compound ID
E3L017508
Internal ID
BDB017508
Molecular formula
C25H25F3N2O4
Molecular weight
474.479000
Exact mass
474.176642
XLogP
5.9953
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 2290.00000000 nM
2 activity record(s) imported
InChIKey
LKBNNCNNGBRSKP-GHRIWEEISA-N
SMILES
C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O
Aliases
BDBM412340 (preferred) (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid (source_name) BDBM412340 (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:BDBM412340 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM412340 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM412340 Open - 10.1021/acsmedchemlett.8b00287 PMID: 30258544
PubChem CID126752344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017508/BDB017508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017508/BDB017508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017508/BDB017508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017508/BDB017508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017508/BDB017508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM412340 EC50 2290 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM412340 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1