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BDBM50443836

E3L056452
Internal ID: BDB056452
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056452/BDB056452.sdf
Basic Properties
Compound ID
E3L056452
Internal ID
BDB056452
Molecular formula
C17H14Cl2N4O2S2
Molecular weight
441.365000
Exact mass
439.993523
XLogP
5.6058
TPSA
88.0000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 3600.00000000 nM
2 activity record(s) imported
InChIKey
LCLBMLWDCVQHCX-UHFFFAOYSA-N
SMILES
CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
Aliases
BDBM50443836 (preferred) 2-[4-Chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid (source_name) BDBM50443836 (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:BDBM50443836 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443836 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443836 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID72734876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056452/BDB056452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056452/BDB056452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056452/BDB056452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056452/BDB056452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056452/BDB056452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50443836 EC50 3600 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50443836 EC50 3900 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1