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BDBM50085578

E3L045536
Internal ID: BDB045536
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045536/BDB045536.sdf
Basic Properties
Compound ID
E3L045536
Internal ID
BDB045536
Molecular formula
C28H28N2O4S
Molecular weight
488.609000
Exact mass
488.176978
XLogP
5.9996
TPSA
83.9100
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
OKSTVPCMQIBORU-QCWLDUFUSA-N
SMILES
CCC/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccccc2)cc1
Aliases
BDBM50085578 (preferred) 5-(4-{2-[1-Biphenyl-4-yl-but-(E)-ylideneaminooxy]-ethoxy}-benzyl)-thiazolidine-2,4-dione (source_name) BDBM50085578 (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:BDBM50085578 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085578 Open - 10.1016/s0960-894x(00)00003-2; 10.1007/s00044-010-9428-9 PMID: 10714503
PubChem CID91931261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045536/BDB045536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045536/BDB045536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045536/BDB045536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045536/BDB045536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045536/BDB045536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085578 EC50 >100000 nM Low DOI: 10.1007/s00044-010-9428-9 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085578 EC50 >100000 nM Low DOI: 10.1016/s0960-894x(00)00003-2
PMID: 10714503 		1