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BDBM50604536

E3L062588
Internal ID: BDB062588
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062588/BDB062588.sdf
Basic Properties
Compound ID
E3L062588
Internal ID
BDB062588
Molecular formula
C25H24ClNO4S
Molecular weight
469.990000
Exact mass
469.111457
XLogP
5.5436
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
GUTYLTIONPNDOX-UHFFFAOYSA-N
SMILES
O=C(NC(CSCc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1
Aliases
BDBM50604536 (preferred) 3-[[4-[(4-Chlorophenyl)methyl]phenyl]methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (source_name) BDBM50604536 (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:BDBM50604536 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604536 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168277635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(CSCc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062588/BDB062588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062588/BDB062588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062588/BDB062588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062588/BDB062588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062588/BDB062588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604536 EC50 16 nM High DOI: 10.7270/Q23T9N94
PMID: 35325635 		1