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Compile Data Set for Download or QSAR

Found 4 hits of ki for monomerid = 50314552   
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 12


(Homo sapiens (Human))
BDBM50314552
PNG
(CHEMBL1089015 | N-4-(Aminosulfonyl)benzyl-S-(2,3,4...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
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11.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314552
PNG
(CHEMBL1089015 | N-4-(Aminosulfonyl)benzyl-S-(2,3,4...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
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14.8n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50314552
PNG
(CHEMBL1089015 | N-4-(Aminosulfonyl)benzyl-S-(2,3,4...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
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105n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50314552
PNG
(CHEMBL1089015 | N-4-(Aminosulfonyl)benzyl-S-(2,3,4...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C21H28N2O11S2/c1-11(24)30-10-17-18(31-12(2)25)19(32-13(3)26)20(33-14(4)27)21(34-17)35-23-9-15-5-7-16(8-6-15)36(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
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4.16E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair