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BDBM50273681

E3L050672
Internal ID: BDB050672
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050672/BDB050672.sdf
Basic Properties
Compound ID
E3L050672
Internal ID
BDB050672
Molecular formula
C18H22ClN3O2S
Molecular weight
379.913000
Exact mass
379.112126
XLogP
5.2259
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 1200.00000000 nM
8 activity record(s) imported
InChIKey
CDBPVIZQDYDVOE-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
Aliases
BDBM50273681 (preferred) 2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid (source_name) BDBM50273681 (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:BDBM50273681 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273681 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273681 Open - 10.1021/acs.jmedchem.8b01848; 10.1016/j.bmcl.2014.05.058 PMID: 30702885; 25022880
PubChem CID24816384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(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/BDB050672/BDB050672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050672/BDB050672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050672/BDB050672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050672/BDB050672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050672/BDB050672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50273681 EC50 1200 nM Low DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50273681 EC50 1200 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273681 EC50 3000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273681 EC50 3000 nM Low DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273681 Kd 1280 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records