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BDBM50049244

E3L044934
Internal ID: BDB044934
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044934/BDB044934.sdf
Basic Properties
Compound ID
E3L044934
Internal ID
BDB044934
Molecular formula
C20H19N3O4S
Molecular weight
397.456000
Exact mass
397.109627
XLogP
3.3892
TPSA
91.5900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
YDFXQSJZFCAXMK-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1
Aliases
BDBM50049244 (preferred) 5-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-benzyl}-thiazolidine-2,4-dione (source_name) BDBM50049244 (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:BDBM50049244 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049244 Open - 10.1021/jm9804127; 10.1016/0960-894X(96)00383-6; 10.1016/0960-894X(96)00382-4 PMID: 9836620
PubChem CID54502237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044934/BDB044934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044934/BDB044934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044934/BDB044934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044934/BDB044934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044934/BDB044934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049244 EC50 11 nM High DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049244 Ki 22 nM High DOI: 10.1016/0960-894X(96)00382-4 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049244 Ki 22 nM High DOI: 10.1016/0960-894X(96)00383-6 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049244 Ki 27 nM High DOI: 10.1021/jm9804127
PMID: 9836620 		1