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BDBM50604544

E3L062596
Internal ID: BDB062596
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062596/BDB062596.sdf
Basic Properties
Compound ID
E3L062596
Internal ID
BDB062596
Molecular formula
C23H27NO5S
Molecular weight
429.538000
Exact mass
429.160994
XLogP
4.4371
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 940.00000000 nM
2 activity record(s) imported
InChIKey
FNYOMDSTRWAGQZ-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
Aliases
BDBM50604544 (preferred) 3-[[4-(4-Methylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (source_name) BDBM50604544 (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:BDBM50604544 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604544 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604544 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168286928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062596/BDB062596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062596/BDB062596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062596/BDB062596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062596/BDB062596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062596/BDB062596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604544 EC50 940 nM Moderate DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604544 EC50 4600 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1