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BDBM50530348

E3L059532
Internal ID: BDB059532
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059532/BDB059532.sdf
Basic Properties
Compound ID
E3L059532
Internal ID
BDB059532
Molecular formula
C16H18ClN3O2S
Molecular weight
351.859000
Exact mass
351.080825
XLogP
4.4457
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 7700.00000000 nM
4 activity record(s) imported
InChIKey
QOGGHJNOQATQIO-UHFFFAOYSA-N
SMILES
CCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
Aliases
BDBM50530348 (preferred) 2-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylbutanoic acid (source_name) BDBM50530348 (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:BDBM50530348 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530348 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530348 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID11978566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059532/BDB059532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059532/BDB059532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059532/BDB059532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059532/BDB059532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059532/BDB059532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530348 EC50 7700 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530348 EC50 12000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records