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BDBM50559588

E3L060581
Internal ID: BDB060581
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060581/BDB060581.sdf
Basic Properties
Compound ID
E3L060581
Internal ID
BDB060581
Molecular formula
C22H18N2O2S
Molecular weight
374.465000
Exact mass
374.108899
XLogP
5.0850
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
FLXJSXUCSQKTMW-MOSHPQCFSA-N
SMILES
Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
Aliases
BDBM50559588 (preferred) 5-{[1-(4-biphenylyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1,3-thiazolidine-2,4-dione (source_name) BDBM50559588 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50559588 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50559588 Open - 10.1021/acsmedchemlett.0c00647 PMID: 33603974
PubChem CID1368479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060581/BDB060581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060581/BDB060581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060581/BDB060581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060581/BDB060581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060581/BDB060581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50559588 EC50 1300 nM Low DOI: 10.1021/acsmedchemlett.0c00647
PMID: 33603974 		1