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BDBM50271610

E3L050577
Internal ID: BDB050577
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050577/BDB050577.sdf
Basic Properties
Compound ID
E3L050577
Internal ID
BDB050577
Molecular formula
C20H18N2O3S
Molecular weight
366.442000
Exact mass
366.103813
XLogP
3.6144
TPSA
60.3300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 3940.00000000 nM
1 activity record(s) imported
InChIKey
PCAZCAZVHLGDBA-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccccc43)cc2)S1
Aliases
BDBM50271610 (preferred) 5-((4-(2-(1H-Indol-1-yl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione (source_name) BDBM50271610 (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:BDBM50271610 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271610 Open - 10.1016/j.bmcl.2018.03.051 PMID: 29615345
PubChem CID154005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccccc43)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050577/BDB050577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050577/BDB050577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050577/BDB050577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050577/BDB050577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050577/BDB050577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50271610 EC50 3940 nM Low DOI: 10.1016/j.bmcl.2018.03.051
PMID: 29615345 		1