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BDBM50596500

E3L062281
Internal ID: BDB062281
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062281/BDB062281.sdf
Basic Properties
Compound ID
E3L062281
Internal ID
BDB062281
Molecular formula
C23H25ClN2O3S
Molecular weight
444.984000
Exact mass
444.127441
XLogP
5.5707
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 542.00000000 nM
4 activity record(s) imported
InChIKey
WWMKSYGAMJOHCB-UHFFFAOYSA-N
SMILES
Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
Aliases
BDBM50596500 (preferred) 3-{2-[1-(6-Chlorobenzothiazole-2-yl)piperidine-4-yl]ethoxy}-4-methylphenyl acetic acid (source_name) BDBM50596500 (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:BDBM50596500 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50596500 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596500 Open - 10.7270/Q2KK9GV5; 10.7270/Q2NK3KB1 PMID: 35063634; 36840990
PubChem CID57966530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062281/BDB062281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062281/BDB062281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062281/BDB062281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062281/BDB062281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062281/BDB062281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50596500 EC50 637 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50596500 EC50 637 nM Moderate DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596500 EC50 542 nM Moderate DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596500 EC50 542 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1