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BDBM50539513

E3L059861
Internal ID: BDB059861
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059861/BDB059861.sdf
Basic Properties
Compound ID
E3L059861
Internal ID
BDB059861
Molecular formula
C27H28N2O4
Molecular weight
444.531000
Exact mass
444.204907
XLogP
6.1906
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 6970.00000000 nM
2 activity record(s) imported
InChIKey
PZVNGYWXLMIOJJ-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCCC(=O)O
Aliases
BDBM50539513 (preferred) 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid (source_name) BDBM50539513 (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:BDBM50539513 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50539513 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539513 Open - 10.1021/acsmedchemlett.8b00287 PMID: 30258544
PubChem CID117629741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059861/BDB059861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059861/BDB059861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059861/BDB059861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059861/BDB059861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059861/BDB059861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50539513 EC50 6970 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50539513 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1