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BDBM50525783

E3L059213
Internal ID: BDB059213
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059213/BDB059213.sdf
Basic Properties
Compound ID
E3L059213
Internal ID
BDB059213
Molecular formula
C20H16Cl2N2O5S
Molecular weight
467.330000
Exact mass
466.015698
XLogP
5.0297
TPSA
99.4300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 7970.00000000 nM
1 activity record(s) imported
InChIKey
FGKGEXXAYGBGKQ-WPCGGMMTSA-N
SMILES
CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O
Aliases
BDBM50525783 (preferred) BDBM50525783 (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:BDBM50525783 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525783 Open - 10.1016/j.bmc.2019.115047 PMID: 31471102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059213/BDB059213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059213/BDB059213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059213/BDB059213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059213/BDB059213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059213/BDB059213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50525783 IC50 7970 nM Low DOI: 10.1016/j.bmc.2019.115047
PMID: 31471102 		1