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BDBM50604538

E3L062590
Internal ID: BDB062590
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062590/BDB062590.sdf
Basic Properties
Compound ID
E3L062590
Internal ID
BDB062590
Molecular formula
C23H24F3NO5S
Molecular weight
483.508000
Exact mass
483.132729
XLogP
5.1475
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 250.00000000 nM
2 activity record(s) imported
InChIKey
DMRVIUSTUAUIHY-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
Aliases
BDBM50604538 (preferred) 2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]propanoic acid (source_name) BDBM50604538 (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:BDBM50604538 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604538 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604538 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168289423 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(C(F)(F)F)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062590/BDB062590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062590/BDB062590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062590/BDB062590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062590/BDB062590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062590/BDB062590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604538 EC50 250 nM Moderate DOI: 10.7270/Q23T9N94
PMID: 35325635 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50604538 EC50 2200 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1