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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50010231'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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PubMed
790n/an/an/an/an/an/an/an/a



Istituto di Bioscienze e Biorisorse (IBBR)-CNR

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Bioorg Med Chem Lett 24: 4389-96 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.015
BindingDB Entry DOI: 10.7270/Q28054D1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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790n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1-catalyzed CO2 hydration by stopped flow assay


Bioorg Med Chem Lett 19: 1855-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.088
BindingDB Entry DOI: 10.7270/Q27H1KH3
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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790n/an/an/an/an/an/an/an/a



Radboud University Nijmegen Medical Centre

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 243-8 (2011)


Article DOI: 10.1016/j.bmc.2010.11.031
BindingDB Entry DOI: 10.7270/Q2B858D2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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790n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 1721-30 (2012)


Article DOI: 10.1021/jm300031j
BindingDB Entry DOI: 10.7270/Q2GQ6ZSC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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PubMed
7.90E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 7142-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.065
BindingDB Entry DOI: 10.7270/Q2930VB8
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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Article
PubMed
7.90E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 23: 1636-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.084
BindingDB Entry DOI: 10.7270/Q2VD70TX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
PDB
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Article
PubMed
7.90E+5n/an/an/an/an/an/a8.3n/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay at pH 8.3


Bioorg Med Chem Lett 21: 3591-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.105
BindingDB Entry DOI: 10.7270/Q2930TGN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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Article
PubMed
7.90E+5 -17.4n/an/an/an/an/a7.520



Universit£ degli Studi di Firenze



Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 24: 3413-7 (2016)


Article DOI: 10.1016/j.bmc.2016.05.029
BindingDB Entry DOI: 10.7270/Q2W9583B
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
PDB
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CHEMBL
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UniChem

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Article
PubMed
7.90E+5n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 1314-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.085
BindingDB Entry DOI: 10.7270/Q2W66M7M
More data for this
Ligand-Target Pair