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BDBM50558888

E3L060566
Internal ID: BDB060566
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060566/BDB060566.sdf
Basic Properties
Compound ID
E3L060566
Internal ID
BDB060566
Molecular formula
C24H26ClFN2O3
Molecular weight
444.934000
Exact mass
444.161599
XLogP
5.9691
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZYSIAQDFLFFVJJ-MRXNPFEDSA-N
SMILES
Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
Aliases
BDBM50558888 (preferred) (3R)-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (source_name) BDBM50558888 (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:BDBM50558888 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558888 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50558888 Open - 10.1021/acsmedchemlett.8b00287 PMID: 30258544
PubChem CID126752343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060566/BDB060566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060566/BDB060566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060566/BDB060566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060566/BDB060566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060566/BDB060566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50558888 EC50 69000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50558888 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1