< Back to small molecule database

BDBM50389160

E3L054846
Internal ID: BDB054846
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054846/BDB054846.sdf
Basic Properties
Compound ID
E3L054846
Internal ID
BDB054846
Molecular formula
C18H8ClN2O3S
Molecular weight
367.793000
Exact mass
366.994416
XLogP
2.4441
TPSA
71.5700
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 215.00000000 nM
3 activity record(s) imported
InChIKey
NHJUTNGOMNQYCA-UHFFFAOYSA-N
SMILES
O=C1[N]C(=S)[N]C(=O)C1=[C]c1ccc(O[C]c2ccccc2)c(Cl)c1
Aliases
BDBM50389160 (preferred) BDBM50389160 (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:BDBM50389160 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389160 Open - 10.1021/jm300068n PMID: 22582973
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[N]C(=S)[N]C(=O)C1=[C]c1ccc(O[C]c2ccccc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054846/BDB054846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054846/BDB054846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054846/BDB054846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054846/BDB054846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054846/BDB054846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389160 EC50 325 nM Moderate DOI: 10.1021/jm300068n
PMID: 22582973 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389160 EC50 215 nM Moderate DOI: 10.1021/jm300068n
PMID: 22582973 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389160 EC50 467 nM Moderate DOI: 10.1021/jm300068n
PMID: 22582973 		1