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BDBM50271611

E3L050578
Internal ID: BDB050578
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050578/BDB050578.sdf
Basic Properties
Compound ID
E3L050578
Internal ID
BDB050578
Molecular formula
C20H17ClN2O3S
Molecular weight
400.887000
Exact mass
400.064841
XLogP
4.2678
TPSA
60.3300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 4510.00000000 nM
1 activity record(s) imported
InChIKey
JYYGYBWGUKAOMM-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccc(Cl)cc43)cc2)S1
Aliases
BDBM50271611 (preferred) 5-[[4-[2-(6-Chloroindol-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50271611 (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:BDBM50271611 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271611 Open - 10.1016/j.bmcl.2018.03.051 PMID: 29615345
PubChem CID145961656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccc(Cl)cc43)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050578/BDB050578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050578/BDB050578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050578/BDB050578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050578/BDB050578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050578/BDB050578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50271611 EC50 4510 nM Low DOI: 10.1016/j.bmcl.2018.03.051
PMID: 29615345 		1