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BDBM50582535

E3L061422
Internal ID: BDB061422
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061422/BDB061422.sdf
Basic Properties
Compound ID
E3L061422
Internal ID
BDB061422
Molecular formula
C23H17BrN2O4S
Molecular weight
497.370000
Exact mass
496.009240
XLogP
5.2521
TPSA
84.5000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 359.00000000 nM
1 activity record(s) imported
InChIKey
OVYVATCIVXIUCL-KEBDBYFISA-N
SMILES
Cc1cc(Br)ccc1NC(=O)COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1
Aliases
BDBM50582535 (preferred) N-(4-bromo-2-methylphenyl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide (source_name) BDBM50582535 (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:BDBM50582535 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582535 Open - 10.1021/acs.jmedchem.1c00491 PMID: 34006099
PubChem CID166635317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Br)ccc1NC(=O)COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061422/BDB061422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061422/BDB061422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061422/BDB061422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061422/BDB061422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061422/BDB061422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50582535 EC50 359 nM Moderate DOI: 10.1021/acs.jmedchem.1c00491
PMID: 34006099 		1