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GW-0742

E3L046216
Internal ID: BDB046216
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046216/BDB046216.sdf
Basic Properties
Compound ID
E3L046216
Internal ID
BDB046216
Molecular formula
C21H17F4NO3S2
Molecular weight
471.497000
Exact mass
471.058598
XLogP
6.3405
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 920.00000000 nM
3 activity record(s) imported
InChIKey
HWVNEWGKWRGSRK-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
Aliases
BDBM50127222 (preferred) GW-0742 (source_name) BDBM50127222 (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:BDBM50127222 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127222 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127222 Open - 10.1016/s0960-894x(03)00207-5; 10.1021/jm300068n PMID: 12699745; 22582973
PubChem CID9934458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046216/BDB046216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046216/BDB046216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046216/BDB046216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046216/BDB046216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046216/BDB046216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127222 EC50 1100 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127222 EC50 920 nM Moderate DOI: 10.1021/jm300068n
PMID: 22582973 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127222 EC50 2000 nM Low DOI: 10.1016/s0960-894x(03)00207-5
PMID: 12699745 		1