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BDBM79442

E3L003520
Internal ID: BDB003520
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003520/BDB003520.sdf
Basic Properties
Compound ID
E3L003520
Internal ID
BDB003520
Molecular formula
C22H16N2O5S
Molecular weight
420.446000
Exact mass
420.077993
XLogP
4.2552
TPSA
93.6200
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2600.00000000 nM
2 activity record(s) imported
InChIKey
ITIZJANZAYCPAV-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccc(C)o4)C3c3ccco3)sc2c1
Aliases
BDBM79442 (preferred) 2-(furan-2-yl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)carbonyl-4-oxidanyl-2H-pyrrol-5-one (source_name) BDBM79442 (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:BDBM79442 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79442 Open - 10.7270/Q2V40SP7; 10.7270/Q2KP80MW
PubChem CID91898263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccc(C)o4)C3c3ccco3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003520/BDB003520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003520/BDB003520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003520/BDB003520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003520/BDB003520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003520/BDB003520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79442 IC50 2600 nM Low DOI: 10.7270/Q2V40SP7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79442 IC50 22000 nM Low DOI: 10.7270/Q2KP80MW 1