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2-(4-Anilino-6-chloropyrimidin-2-yl)sulfanylacetic acid

E3L059540
Internal ID: BDB059540
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059540/BDB059540.sdf
Basic Properties
Compound ID
E3L059540
Internal ID
BDB059540
Molecular formula
C12H10ClN3O2S
Molecular weight
295.751000
Exact mass
295.018225
XLogP
3.0503
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 28000.00000000 nM
2 activity record(s) imported
InChIKey
UWBQKROZTMIDCX-UHFFFAOYSA-N
SMILES
O=C(O)CSc1nc(Cl)cc(Nc2ccccc2)n1
Aliases
BDBM50530357 (preferred) 2-(4-Anilino-6-chloropyrimidin-2-yl)sulfanylacetic acid (source_name) BDBM50530357 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530357 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530357 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID21557355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSc1nc(Cl)cc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059540/BDB059540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059540/BDB059540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059540/BDB059540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059540/BDB059540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059540/BDB059540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530357 EC50 28000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records