< Back to small molecule database

BDBM50389162

E3L054848
Internal ID: BDB054848
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054848/BDB054848.sdf
Basic Properties
Compound ID
E3L054848
Internal ID
BDB054848
Molecular formula
C21H18N2O6S2
Molecular weight
458.517000
Exact mass
458.060628
XLogP
3.7472
TPSA
106.7800
HBA / HBD
9 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 594.00000000 nM
3 activity record(s) imported
InChIKey
FWNMBCMJGUTZBQ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1sc(N2C(=O)C(=O)C(C(=O)c3cccs3)C2c2ccc(C)o2)nc1C
Aliases
BDBM50389162 (preferred) Ethyl 4-methyl-2-[2-(5-methylfuran-2-yl)-4,5-dioxo-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (source_name) BDBM50389162 (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:BDBM50389162 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389162 Open - 10.1021/jm300068n PMID: 22582973
PubChem CID91929773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1sc(N2C(=O)C(=O)C(C(=O)c3cccs3)C2c2ccc(C)o2)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054848/BDB054848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054848/BDB054848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054848/BDB054848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054848/BDB054848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054848/BDB054848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389162 EC50 2400 nM Low DOI: 10.1021/jm300068n
PMID: 22582973 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389162 EC50 594 nM Moderate DOI: 10.1021/jm300068n
PMID: 22582973 		1