< Back to small molecule database

BDBM50530354

E3L059538
Internal ID: BDB059538
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059538/BDB059538.sdf
Basic Properties
Compound ID
E3L059538
Internal ID
BDB059538
Molecular formula
C15H16ClN3O2S
Molecular weight
337.832000
Exact mass
337.065175
XLogP
4.0572
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
ZGUZSFPMEANCQE-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C
Aliases
BDBM50530354 (preferred) 3-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylpropanoic acid (source_name) BDBM50530354 (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:BDBM50530354 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530354 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155556924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2cc(Cl)nc(SCCC(=O)O)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059538/BDB059538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059538/BDB059538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059538/BDB059538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059538/BDB059538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059538/BDB059538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530354 EC50 7500 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records