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BDBM50596503

E3L062284
Internal ID: BDB062284
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062284/BDB062284.sdf
Basic Properties
Compound ID
E3L062284
Internal ID
BDB062284
Molecular formula
C24H27ClN2O3S
Molecular weight
459.011000
Exact mass
458.143091
XLogP
5.8247
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 680.00000000 nM
2 activity record(s) imported
InChIKey
CSDWIBHREUDPME-UHFFFAOYSA-N
SMILES
CCc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
Aliases
BDBM50596503 (preferred) 2-[3-[2-[1-(6-Chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]-4-ethylphenyl]acetic acid (source_name) BDBM50596503 (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:BDBM50596503 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50596503 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596503 Open - 10.7270/Q2KK9GV5 PMID: 35063634
PubChem CID57967052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062284/BDB062284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062284/BDB062284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062284/BDB062284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062284/BDB062284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062284/BDB062284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50596503 EC50 3600 nM Low DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596503 EC50 680 nM Moderate DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1