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BDBM50652217

E3L065412
Internal ID: BDB065412
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065412/BDB065412.sdf
Basic Properties
Compound ID
E3L065412
Internal ID
BDB065412
Molecular formula
C24H19ClN2O3S
Molecular weight
450.947000
Exact mass
450.080491
XLogP
6.3287
TPSA
58.6400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 1621.00000000 nM
1 activity record(s) imported
InChIKey
SFRTXCGTOOVGMB-XKZIYDEJSA-N
SMILES
COc1cccc(CN2C(=O)S/C(=C\c3ccc(Nc4cccc(Cl)c4)cc3)C2=O)c1
Aliases
BDBM50652217 (preferred) (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50652217 (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:BDBM50652217 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652217 Open - 10.7270/Q2JW8KMP PMID: 37793328
PubChem CID177372406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN2C(=O)S/C(=C\c3ccc(Nc4cccc(Cl)c4)cc3)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065412/BDB065412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065412/BDB065412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065412/BDB065412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065412/BDB065412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065412/BDB065412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50652217 EC50 1621 nM Low DOI: 10.7270/Q2JW8KMP
PMID: 37793328 		1