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BDBM50652214

E3L065409
Internal ID: BDB065409
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065409/BDB065409.sdf
Basic Properties
Compound ID
E3L065409
Internal ID
BDB065409
Molecular formula
C22H17N3O4S2
Molecular weight
451.529000
Exact mass
451.066048
XLogP
5.9448
TPSA
92.5500
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 927.00000000 nM
1 activity record(s) imported
InChIKey
FSIMDKUTJYDRCU-UNOMPAQXSA-N
SMILES
Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccccc4[N+](=O)[O-])s3)C2=O)cc1
Aliases
BDBM50652214 (preferred) (5Z)-3-[(4-methylphenyl)methyl]-5-[[5-(2-nitroanilino)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50652214 (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:BDBM50652214 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652214 Open - 10.7270/Q2JW8KMP PMID: 37793328
PubChem CID177372403 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(Nc4ccccc4[N+](=O)[O-])s3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065409/BDB065409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065409/BDB065409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065409/BDB065409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065409/BDB065409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065409/BDB065409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50652214 EC50 927 nM Moderate DOI: 10.7270/Q2JW8KMP
PMID: 37793328 		1