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BDBM50652213

E3L065408
Internal ID: BDB065408
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065408/BDB065408.sdf
Basic Properties
Compound ID
E3L065408
Internal ID
BDB065408
Molecular formula
C22H17ClN2O2S2
Molecular weight
440.977000
Exact mass
440.041997
XLogP
6.6900
TPSA
49.4100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 1469.00000000 nM
1 activity record(s) imported
InChIKey
QBPKNLRFYDBRAM-UNOMPAQXSA-N
SMILES
Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccc(Cl)cc4)s3)C2=O)cc1
Aliases
BDBM50652213 (preferred) (5Z)-5-[[5-(4-chloroanilino)thiophen-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50652213 (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:BDBM50652213 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652213 Open - 10.7270/Q2JW8KMP PMID: 37793328
PubChem CID177372402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccc(Cl)cc4)s3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065408/BDB065408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065408/BDB065408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065408/BDB065408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065408/BDB065408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065408/BDB065408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50652213 EC50 1469 nM Low DOI: 10.7270/Q2JW8KMP
PMID: 37793328 		1