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BDBM50604537

E3L062589
Internal ID: BDB062589
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062589/BDB062589.sdf
Basic Properties
Compound ID
E3L062589
Internal ID
BDB062589
Molecular formula
C24H22ClNO4S
Molecular weight
455.963000
Exact mass
455.095807
XLogP
5.6198
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 135.00000000 nM
1 activity record(s) imported
InChIKey
KYYZOTUVRQFMLA-UHFFFAOYSA-N
SMILES
O=C(NC(CSCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1
Aliases
BDBM50604537 (preferred) 3-[[4-(4-Chlorophenyl)phenyl]methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (source_name) BDBM50604537 (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:BDBM50604537 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604537 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168285368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(CSCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062589/BDB062589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062589/BDB062589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062589/BDB062589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062589/BDB062589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062589/BDB062589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604537 EC50 135 nM Moderate DOI: 10.7270/Q23T9N94
PMID: 35325635 		1