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2-Benzamido-3-benzylsulfanylbutanoic acid

E3L062604
Internal ID: BDB062604
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062604/BDB062604.sdf
Basic Properties
Compound ID
E3L062604
Internal ID
BDB062604
Molecular formula
C18H19NO3S
Molecular weight
329.421000
Exact mass
329.108564
XLogP
3.1915
TPSA
66.4000
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 6700.00000000 nM
2 activity record(s) imported
InChIKey
QCEXTMFEHJRYKY-UHFFFAOYSA-N
SMILES
CC(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O
Aliases
BDBM50604552 (preferred) 2-Benzamido-3-benzylsulfanylbutanoic acid (source_name) BDBM50604552 (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:BDBM50604552 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604552 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604552 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID286509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062604/BDB062604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062604/BDB062604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062604/BDB062604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062604/BDB062604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062604/BDB062604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604552 EC50 9100 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604552 EC50 6700 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1