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Gsk0660

E3L054643
Internal ID: BDB054643
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054643/BDB054643.sdf
Basic Properties
Compound ID
E3L054643
Internal ID
BDB054643
Molecular formula
C19H18N2O5S2
Molecular weight
418.496000
Exact mass
418.065714
XLogP
4.0877
TPSA
93.7300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
NDFKBGWLUHKMFY-UHFFFAOYSA-N
SMILES
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
Aliases
BDBM50383373 (preferred) Gsk0660 (source_name) BDBM50383373 (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:BDBM50383373 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50383373 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383373 Open - 10.1021/jm900464j PMID: 20128594
PubChem CID46233311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054643/BDB054643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054643/BDB054643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054643/BDB054643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054643/BDB054643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054643/BDB054643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50383373 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50383373 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1