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BDBM50596504

E3L062285
Internal ID: BDB062285
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062285/BDB062285.sdf
Basic Properties
Compound ID
E3L062285
Internal ID
BDB062285
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 980.00000000 nM
1 activity record(s) imported
InChIKey
ACXVPJWIBMHZAF-UHFFFAOYSA-N
SMILES
Cc1ccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1CC(=O)O
Aliases
BDBM50596504 (preferred) 2-[5-[2-[1-(6-Chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]-2-methylphenyl]acetic acid (source_name) BDBM50596504 (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:BDBM50596504 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596504 Open - 10.7270/Q2KK9GV5 PMID: 35063634
PubChem CID57966710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062285/BDB062285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062285/BDB062285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062285/BDB062285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062285/BDB062285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062285/BDB062285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596504 EC50 980 nM Moderate DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1