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BDBM50582541

E3L061425
Internal ID: BDB061425
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061425/BDB061425.sdf
Basic Properties
Compound ID
E3L061425
Internal ID
BDB061425
Molecular formula
C22H14BrFN2O4S
Molecular weight
501.333000
Exact mass
499.984168
XLogP
5.0828
TPSA
84.5000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 791.00000000 nM
1 activity record(s) imported
InChIKey
VFAYPWCMGURCSZ-UFWORHAWSA-N
SMILES
O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)cc1F
Aliases
BDBM50582541 (preferred) N-(4-bromo-2-fluorophenyl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide (source_name) BDBM50582541 (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:BDBM50582541 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582541 Open - 10.1021/acs.jmedchem.1c00491 PMID: 34006099
PubChem CID166633845 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(Br)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061425/BDB061425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061425/BDB061425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061425/BDB061425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061425/BDB061425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061425/BDB061425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50582541 EC50 791 nM Moderate DOI: 10.1021/acs.jmedchem.1c00491
PMID: 34006099 		1