< Back to small molecule database

BDBM50443842

E3L056456
Internal ID: BDB056456
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056456/BDB056456.sdf
Basic Properties
Compound ID
E3L056456
Internal ID
BDB056456
Molecular formula
C22H24BrClN4O2S2
Molecular weight
555.951000
Exact mass
554.021258
XLogP
7.5837
TPSA
88.0000
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 3800.00000000 nM
2 activity record(s) imported
InChIKey
STHHWRMRUPLWFM-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1)C(=O)O
Aliases
BDBM50443842 (preferred) 2-[4-[[4-(4-Bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid (source_name) BDBM50443842 (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:BDBM50443842 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443842 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443842 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID72735418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056456/BDB056456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056456/BDB056456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056456/BDB056456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056456/BDB056456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056456/BDB056456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50443842 EC50 3900 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50443842 EC50 3800 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1