< Back to small molecule database

BDBM50615954

E3L063270
Internal ID: BDB063270
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063270/BDB063270.sdf
Basic Properties
Compound ID
E3L063270
Internal ID
BDB063270
Molecular formula
C23H23ClF3N3O3S
Molecular weight
513.969000
Exact mass
513.110075
XLogP
5.1851
TPSA
65.9000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 730.00000000 nM
2 activity record(s) imported
InChIKey
FERGAQDBZAJZNY-AWEZNQCLSA-N
SMILES
C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
Aliases
BDBM50615954 (preferred) 2-[4-chloro-3-[2-[(2S)-2-methyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50615954 (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:BDBM50615954 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615954 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615954 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID57966871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063270/BDB063270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063270/BDB063270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063270/BDB063270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063270/BDB063270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063270/BDB063270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615954 EC50 730 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615954 EC50 890 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1