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BDBM50217326

E3L048805
Internal ID: BDB048805
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048805/BDB048805.sdf
Basic Properties
Compound ID
E3L048805
Internal ID
BDB048805
Molecular formula
C26H22N2O2S
Molecular weight
426.541000
Exact mass
426.140199
XLogP
5.8155
TPSA
53.1700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 1905.00000000 nM
2 activity record(s) imported
InChIKey
SANVBTUOCRVCNP-UHFFFAOYSA-N
SMILES
O=C1CSC(=O)N1Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
Aliases
BDBM50217326 (preferred) 3-[[2-phenyl-3-(2-phenylethyl)-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50217326 (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:BDBM50217326 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217326 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID44341151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CSC(=O)N1Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048805/BDB048805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048805/BDB048805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048805/BDB048805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048805/BDB048805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048805/BDB048805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217326 EC50 <10000 nM Uncertain DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217326 Ki 1905 nM Low DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1