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BDBM50452128

E3L056830
Internal ID: BDB056830
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056830/BDB056830.sdf
Basic Properties
Compound ID
E3L056830
Internal ID
BDB056830
Molecular formula
C26H27NO5
Molecular weight
433.504000
Exact mass
433.188923
XLogP
5.0985
TPSA
79.9800
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
SCHIHSWLJKKKDG-IFMALSPDSA-N
SMILES
CN(Cc1ccccc1OCCC[C@@H]1C[C@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
Aliases
BDBM50452128 (preferred) cis-(1R,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid (source_name) BDBM50452128 (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:BDBM50452128 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50452128 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50452128 Open - 10.1016/j.bmcl.2017.10.037 PMID: 29103972
PubChem CID121277097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccccc1OCCC[C@@H]1C[C@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056830/BDB056830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056830/BDB056830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056830/BDB056830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056830/BDB056830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056830/BDB056830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50452128 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50452128 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		1