BDBM16313 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid::CHEMBL395347::IDD 594::IDD594::LdT::{2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid

SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F

InChI Key InChIKey=JCZUIWYXULSXSW-UHFFFAOYSA-N

Data  4 IC50  1 ITC

PDB links: 17 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 16313   

TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16313(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Affinity DataIC50:  3nMpH: 7.0Assay Description:The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16313(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Affinity DataIC50:  30nMAssay Description:Inhibition of aldose reductaseMore data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Institut De Ge??Ne??Tique Et De Biologie Mole??Culaire Et Cellulaire

LigandPNGBDBM16313(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Affinity DataIC50:  30nMAssay Description:Inhibition of AR (unknown origin)More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member A1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM16313(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Affinity DataIC50:  3.30E+4nMAssay Description:Inhibition of ALR1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16313   

CellAldose reductase (AR)(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM16313(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
ITC DataΔG°: -9.77kcal/mole logk: 1.49E+7
T: 24.85°C