< Back to small molecule database

BDBM50317119

E3L052375
Internal ID: BDB052375
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052375/BDB052375.sdf
Basic Properties
Compound ID
E3L052375
Internal ID
BDB052375
Molecular formula
C21H19ClN2O5S
Molecular weight
446.912000
Exact mass
446.070320
XLogP
4.6955
TPSA
88.9600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
WSXXCBHTAHQUAG-UHFFFAOYSA-N
SMILES
COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1
Aliases
BDBM50317119 (preferred) 2-((3-((2-(4-Chlorophenyl)thiazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (source_name) BDBM50317119 (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:BDBM50317119 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50317119 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50317119 Open - 10.1016/j.bmcl.2010.03.019 PMID: 20356736
PubChem CID46888995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052375/BDB052375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052375/BDB052375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052375/BDB052375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052375/BDB052375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052375/BDB052375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50317119 EC50 90 nM High DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50317119 EC50 4692 nM Low DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1