< Back to small molecule database

BDBM50619046

E3L063461
Internal ID: BDB063461
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063461/BDB063461.sdf
Basic Properties
Compound ID
E3L063461
Internal ID
BDB063461
Molecular formula
C25H28Cl2N2O3S
Molecular weight
507.483000
Exact mass
506.119769
XLogP
6.9419
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
VFMSUHKKMMGCJU-UHFFFAOYSA-N
SMILES
CC(C)C1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
Aliases
BDBM50619046 (preferred) 2-[4-Chloro-3-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylpiperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50619046 (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:BDBM50619046 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50619046 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619046 Open - 10.1021/acs.jmedchem.3c00932 PMID: 37552807
PubChem CID68068934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063461/BDB063461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063461/BDB063461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063461/BDB063461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063461/BDB063461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063461/BDB063461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619046 EC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50619046 EC50 690 nM Moderate DOI: 10.1021/acs.jmedchem.3c00932
PMID: 37552807 		1