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BDBM50282744

E3L050942
Internal ID: BDB050942
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050942/BDB050942.sdf
Basic Properties
Compound ID
E3L050942
Internal ID
BDB050942
Molecular formula
C33H32F3NO8S
Molecular weight
659.679000
Exact mass
659.180073
XLogP
6.1084
TPSA
102.2900
HBA / HBD
9 / 0
Rotatable bonds
15
Heavy atoms / rings
46 / 4
Activity summary
EC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
HBCVRVWVCJKFKN-KPKJPENVSA-N
SMILES
CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F
Aliases
BDBM50282744 (preferred) ethyl 3-[4-[2-[6-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (source_name) BDBM50282744 (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:BDBM50282744 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282744 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282744 Open - 10.1016/j.ejmech.2017.06.006 PMID: 28609708
PubChem CID145953624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050942/BDB050942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050942/BDB050942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050942/BDB050942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050942/BDB050942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050942/BDB050942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50282744 EC50 10000 nM Low DOI: 10.1016/j.ejmech.2017.06.006
PMID: 28609708 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50282744 EC50 200 nM Moderate DOI: 10.1016/j.ejmech.2017.06.006
PMID: 28609708 		1