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BDBM50558894

E3L060572
Internal ID: BDB060572
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060572/BDB060572.sdf
Basic Properties
Compound ID
E3L060572
Internal ID
BDB060572
Molecular formula
C28H28N2O4
Molecular weight
456.542000
Exact mass
456.204907
XLogP
6.4258
TPSA
88.3500
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 5530.00000000 nM
2 activity record(s) imported
InChIKey
PMYDDALNNRJAMC-XDJHFCHBSA-N
SMILES
C/C(=C\COc1ccccc1Cc1c(C)n[nH]c1-c1ccc(-c2ccco2)cc1)CCC(=O)O
Aliases
BDBM50558894 (preferred) (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (source_name) BDBM50558894 (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:BDBM50558894 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558894 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50558894 Open - 10.1021/acsmedchemlett.8b00287 PMID: 30258544
PubChem CID121269679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\COc1ccccc1Cc1c(C)n[nH]c1-c1ccc(-c2ccco2)cc1)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060572/BDB060572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060572/BDB060572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060572/BDB060572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060572/BDB060572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060572/BDB060572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50558894 EC50 13100 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50558894 EC50 5530 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1