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BDBM64759

E3L003251
Internal ID: BDB003251
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003251/BDB003251.sdf
Basic Properties
Compound ID
E3L003251
Internal ID
BDB003251
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 14000.00000000 nM
2 activity record(s) imported
InChIKey
DBQKPIMGHJRMHE-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccco4)C3c3ccc(C)o3)sc2c1
Aliases
BDBM64759 (preferred) ethanedioic acid;3-(furan-2-ylcarbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methylfuran-2-yl)-4-oxidanyl-2H-pyrrol-5-one (source_name) BDBM64759 (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:BDBM64759 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64759 Open - 10.7270/Q2V40SP7; 10.7270/Q2KP80MW
PubChem CID91897575 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)c4ccco4)C3c3ccc(C)o3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003251/BDB003251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003251/BDB003251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003251/BDB003251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003251/BDB003251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003251/BDB003251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM64759 IC50 30000 nM Low DOI: 10.7270/Q2KP80MW 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM64759 IC50 14000 nM Low DOI: 10.7270/Q2V40SP7 1