< Back to small molecule database

BDBM50582540

E3L061424
Internal ID: BDB061424
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061424/BDB061424.sdf
Basic Properties
Compound ID
E3L061424
Internal ID
BDB061424
Molecular formula
C22H15N3O6S
Molecular weight
449.444000
Exact mass
449.068156
XLogP
4.0894
TPSA
127.6400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 1610.00000000 nM
1 activity record(s) imported
InChIKey
CZWQVHMBWIVBNF-VXLYETTFSA-N
SMILES
O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50582540 (preferred) 2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxy-N-(4-nitrophenyl)acetamide (source_name) BDBM50582540 (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:BDBM50582540 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582540 Open - 10.1021/acs.jmedchem.1c00491 PMID: 34006099
PubChem CID166631636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061424/BDB061424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061424/BDB061424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061424/BDB061424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061424/BDB061424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061424/BDB061424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50582540 EC50 1610 nM Low DOI: 10.1021/acs.jmedchem.1c00491
PMID: 34006099 		1