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BDBM50514826

E3L058628
Internal ID: BDB058628
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058628/BDB058628.sdf
Basic Properties
Compound ID
E3L058628
Internal ID
BDB058628
Molecular formula
C22H26N2O2S2
Molecular weight
414.596000
Exact mass
414.143570
XLogP
6.4241
TPSA
62.2200
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
IQXYNQBOHVNJHU-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O
Aliases
BDBM50514826 (preferred) 2-[[6-(Benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid (source_name) BDBM50514826 (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:BDBM50514826 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50514826 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514826 Open - 10.1021/acs.jmedchem.9b01786 PMID: 32267688
PubChem CID155566781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058628/BDB058628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058628/BDB058628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058628/BDB058628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058628/BDB058628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058628/BDB058628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50514826 EC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.9b01786
PMID: 32267688 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50514826 EC50 1700 nM Low DOI: 10.1021/acs.jmedchem.9b01786
PMID: 32267688 		1