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BDBM50558897

E3L060575
Internal ID: BDB060575
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060575/BDB060575.sdf
Basic Properties
Compound ID
E3L060575
Internal ID
BDB060575
Molecular formula
C28H28N2O4
Molecular weight
456.542000
Exact mass
456.204907
XLogP
6.3567
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 1230.00000000 nM
2 activity record(s) imported
InChIKey
QRRFNECOYNWYLD-HMMYKYKNSA-N
SMILES
C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
Aliases
BDBM50558897 (preferred) (E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (source_name) BDBM50558897 (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:BDBM50558897 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558897 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50558897 Open - 10.1021/acsmedchemlett.8b00287 PMID: 30258544
PubChem CID121269564 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(-c2ccco2)cc1)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060575/BDB060575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060575/BDB060575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060575/BDB060575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060575/BDB060575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060575/BDB060575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50558897 EC50 1230 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50558897 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1