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BDBM50443831

E3L056450
Internal ID: BDB056450
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056450/BDB056450.sdf
Basic Properties
Compound ID
E3L056450
Internal ID
BDB056450
Molecular formula
C22H25ClN4O2S2
Molecular weight
477.055000
Exact mass
476.110746
XLogP
6.8212
TPSA
88.0000
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 7200.00000000 nM
2 activity record(s) imported
InChIKey
PJVMDPJTOXZKKL-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
Aliases
BDBM50443831 (preferred) 2-[4-Chloro-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (source_name) BDBM50443831 (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:BDBM50443831 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443831 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443831 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID72735053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056450/BDB056450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056450/BDB056450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056450/BDB056450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056450/BDB056450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056450/BDB056450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50443831 EC50 8200 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50443831 EC50 7200 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1