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BDBM50443839

E3L056455
Internal ID: BDB056455
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056455/BDB056455.sdf
Basic Properties
Compound ID
E3L056455
Internal ID
BDB056455
Molecular formula
C24H27ClN4O3S2
Molecular weight
519.092000
Exact mass
518.121310
XLogP
6.6200
TPSA
97.2300
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
HXVCFWQPVFGPII-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2nc3c(s2)CCc2cc(OC)ccc2-3)n1)C(=O)O
Aliases
BDBM50443839 (preferred) 2-[4-Chloro-6-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid (source_name) BDBM50443839 (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:BDBM50443839 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443839 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443839 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID72735591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2nc3c(s2)CCc2cc(OC)ccc2-3)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056455/BDB056455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056455/BDB056455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056455/BDB056455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056455/BDB056455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056455/BDB056455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50443839 EC50 5400 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50443839 EC50 3700 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1