< Back to small molecule database

BDBM50520683

E3L059050
Internal ID: BDB059050
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059050/BDB059050.sdf
Basic Properties
Compound ID
E3L059050
Internal ID
BDB059050
Molecular formula
C14H11Cl2N3O2S
Molecular weight
356.234000
Exact mass
354.994903
XLogP
3.3304
TPSA
73.3900
HBA / HBD
3 / 4
Rotatable bonds
2
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
FNTHJTUPRVAXFZ-UHFFFAOYSA-N
SMILES
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O
Aliases
BDBM50520683 (preferred) 1-(3,4-Dichlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea (source_name) BDBM50520683 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50520683 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520683 Open - 10.1016/j.ejmech.2018.09.067 PMID: 30300845
PubChem CID24424330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059050/BDB059050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059050/BDB059050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059050/BDB059050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059050/BDB059050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059050/BDB059050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50520683 IC50 52 nM High DOI: 10.1016/j.ejmech.2018.09.067
PMID: 30300845 		1