BDBM50340078 CHEMBL1762660::SAMPL5, OA-G2::sodium 4-cyanobenzoate

SMILES [O-]C(=O)c1ccc(cc1)C#N

InChI Key InChIKey=ADCUEPOHPCPMCE-UHFFFAOYSA-M

Data  2 KI  2 Kd  2 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50340078   

TargetCarbonic anhydrase 2(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM50340078(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
Affinity DataKi:  6.79E+3nMAssay Description:Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM50340078(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
Affinity DataKi:  6.92E+3nMAssay Description:Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Host:PNGBDBM197309(SAMPL5, OAMe | SAMPL5, TEMOA)
University Of California San Diego

LigandPNGBDBM50340078(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
Affinity DataKd:  2.02E+5nMpH: 11.5 T: 2°CAssay Description:The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...More data for this Ligand-Host Pair
Host InfoPC cidPC sid
In DepthDetails ArticlePubMed
Host:PNGBDBM197287(SAMPL4, OA)
University Of California San Diego

LigandPNGBDBM50340078(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
Affinity DataKd:  7.63E+5nMpH: 11.5 T: 2°CAssay Description:The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...More data for this Ligand-Host Pair
Host InfoPC cidPC sid
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50340078   

HostPNGBDBM197287(SAMPL4, OA)
University Of California San Diego

GuestPNGBDBM50340078(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
ITC DataΔG°: -4.25kcal/mole logk: 1.31E+3
pH: 11.3 T: 24.85°C 
Cell InfoPC cidPC sid
In DepthDetails ArticlePubMed
HostPNGBDBM197309(SAMPL5, OAMe | SAMPL5, TEMOA)
University Of California San Diego

GuestPNGBDBM50340078(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
ITC DataΔG°: -5.04kcal/mole logk: 4.96E+3
pH: 11.3 T: 24.85°C 
Cell InfoPC cidPC sid
In DepthDetails ArticlePubMed