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BDBM50443823

E3L056446
Internal ID: BDB056446
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056446/BDB056446.sdf
Basic Properties
Compound ID
E3L056446
Internal ID
BDB056446
Molecular formula
C21H22ClN5O4S2
Molecular weight
508.025000
Exact mass
507.080174
XLogP
6.4210
TPSA
131.1400
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 2900.00000000 nM
2 activity record(s) imported
InChIKey
WHPKZOOGSDASKG-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O
Aliases
BDBM50443823 (preferred) 2-[4-Chloro-6-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (source_name) BDBM50443823 (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:BDBM50443823 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443823 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443823 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID72735238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056446/BDB056446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056446/BDB056446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056446/BDB056446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056446/BDB056446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056446/BDB056446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50443823 EC50 2900 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50443823 EC50 3400 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1