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BDBM50213321

E3L048634
Internal ID: BDB048634
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048634/BDB048634.sdf
Basic Properties
Compound ID
E3L048634
Internal ID
BDB048634
Molecular formula
C20H14ClNO4S
Molecular weight
399.855000
Exact mass
399.033207
XLogP
5.4158
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3820.00000000 nM
2 activity record(s) imported
InChIKey
ISEMTHSDRXTHAL-UHFFFAOYSA-N
SMILES
O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
Aliases
BDBM50213321 (preferred) 2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid (source_name) BDBM50213321 (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:BDBM50213321 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213321 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213321 Open - 10.1016/j.bmcl.2007.04.047 PMID: 17512197
PubChem CID11188766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048634/BDB048634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048634/BDB048634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048634/BDB048634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048634/BDB048634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048634/BDB048634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213321 IC50 3820 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213321 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1