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BDBM50514827

E3L058629
Internal ID: BDB058629
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058629/BDB058629.sdf
Basic Properties
Compound ID
E3L058629
Internal ID
BDB058629
Molecular formula
C21H22Cl2N2O4S3
Molecular weight
533.524000
Exact mass
532.011876
XLogP
6.9196
TPSA
96.3600
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
GTNKAJJMCCFDIU-QGZVFWFLSA-N
SMILES
CCCCCC[C@@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O
Aliases
BDBM50514827 (preferred) (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid (source_name) BDBM50514827 (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:BDBM50514827 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50514827 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514827 Open - 10.1021/acs.jmedchem.9b01786 PMID: 32267688
PubChem CID145704693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC[C@@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058629/BDB058629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058629/BDB058629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058629/BDB058629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058629/BDB058629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058629/BDB058629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50514827 EC50 430 nM Moderate DOI: 10.1021/acs.jmedchem.9b01786
PMID: 32267688 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50514827 EC50 1.6 nM Very high DOI: 10.1021/acs.jmedchem.9b01786
PMID: 32267688 		1