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BDBM50604539

E3L062591
Internal ID: BDB062591
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062591/BDB062591.sdf
Basic Properties
Compound ID
E3L062591
Internal ID
BDB062591
Molecular formula
C22H24ClNO5S
Molecular weight
449.956000
Exact mass
449.106372
XLogP
4.7821
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 370.00000000 nM
2 activity record(s) imported
InChIKey
XMOGTWYLFCBPRK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
Aliases
BDBM50604539 (preferred) 3-[[4-(4-Chlorobenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (source_name) BDBM50604539 (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:BDBM50604539 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604539 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604539 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168296425 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)c2ccc(Cl)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062591/BDB062591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062591/BDB062591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062591/BDB062591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062591/BDB062591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062591/BDB062591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604539 EC50 370 nM Moderate DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604539 EC50 3200 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1