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S-(4-Benzoylbenzyl)-N-(tert-butoxycarbonyl)cysteine

E3L062599
Internal ID: BDB062599
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062599/BDB062599.sdf
Basic Properties
Compound ID
E3L062599
Internal ID
BDB062599
Molecular formula
C22H25NO5S
Molecular weight
415.511000
Exact mass
415.145344
XLogP
4.1287
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
JEFUTBWRCLLDDI-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
Aliases
BDBM50604547 (preferred) S-(4-Benzoylbenzyl)-N-(tert-butoxycarbonyl)cysteine (source_name) BDBM50604547 (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:BDBM50604547 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604547 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604547 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID384901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062599/BDB062599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062599/BDB062599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062599/BDB062599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062599/BDB062599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062599/BDB062599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604547 EC50 1600 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604547 EC50 10300 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1