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BDBM50596499

E3L062280
Internal ID: BDB062280
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062280/BDB062280.sdf
Basic Properties
Compound ID
E3L062280
Internal ID
BDB062280
Molecular formula
C22H23ClN2O3S
Molecular weight
430.957000
Exact mass
430.111791
XLogP
5.2623
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 2220.00000000 nM
2 activity record(s) imported
InChIKey
XGKJALQUHAMQNR-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
Aliases
BDBM50596499 (preferred) 2-[3-[2-[1-(6-Chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50596499 (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:BDBM50596499 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50596499 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596499 Open - 10.7270/Q2KK9GV5 PMID: 35063634
PubChem CID57966372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062280/BDB062280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062280/BDB062280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062280/BDB062280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062280/BDB062280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062280/BDB062280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50596499 EC50 2220 nM Low DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50596499 EC50 2580 nM Low DOI: 10.7270/Q2KK9GV5
PMID: 35063634 		1