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Gsk3787

E3L055408
Internal ID: BDB055408
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055408/BDB055408.sdf
Basic Properties
Compound ID
E3L055408
Internal ID
BDB055408
Molecular formula
C15H12ClF3N2O3S
Molecular weight
392.786000
Exact mass
392.020926
XLogP
2.9575
TPSA
76.1300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JFUIMTGOQCQTPF-UHFFFAOYSA-N
SMILES
O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
Aliases
BDBM50415440 (preferred) Gsk3787 (source_name) BDBM50415440 (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:BDBM50415440 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50415440 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50415440 Open - 10.1021/jm900464j PMID: 20128594
PubChem CID2800647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055408/BDB055408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055408/BDB055408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055408/BDB055408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055408/BDB055408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055408/BDB055408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50415440 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50415440 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1