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BDBM50531655

E3L059622
Internal ID: BDB059622
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059622/BDB059622.sdf
Basic Properties
Compound ID
E3L059622
Internal ID
BDB059622
Molecular formula
C22H18F3NO4S
Molecular weight
449.450000
Exact mass
449.090864
XLogP
5.6670
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 470.00000000 nM
3 activity record(s) imported
InChIKey
YBBZJHLFUPKHJD-CQSZACIVSA-N
SMILES
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O
Aliases
BDBM50531655 (preferred) (3S)-2,3-dihydro-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methoxy]-3-benzofuranacetic acid (source_name) BDBM50531655 (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:BDBM50531655 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50531655 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531655 Open - 10.1016/j.ejmech.2018.12.069; 10.7270/Q2SJ1QKZ PMID: 30605833; 33771587
PubChem CID155565451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059622/BDB059622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059622/BDB059622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059622/BDB059622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059622/BDB059622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059622/BDB059622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50531655 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.12.069
PMID: 30605833 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50531655 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.12.069
PMID: 30605833 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50531655 EC50 470 nM Moderate DOI: 10.7270/Q2SJ1QKZ
PMID: 33771587 		1