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PubMed code 23578312

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248081
PNG
(3-{[2-chloro-4-(1,1-dioxido-3-oxoisothiazolidin-2-...)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccc(cc2Cl)N2C(=O)CCS2(=O)=O)c1
Show InChI InChI=1S/C17H13ClN2O6S/c18-14-9-12(20-15(21)6-7-27(20,25)26)4-5-13(14)16(22)19-11-3-1-2-10(8-11)17(23)24/h1-5,8-9H,6-7H2,(H,19,22)(H,23,24)
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n/an/a 1.50E+3n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248071
PNG
(3-{[4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoy...)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccc(cc2)N2C(=O)CCS2(=O)=O)c1
Show InChI InChI=1S/C17H14N2O6S/c20-15-8-9-26(24,25)19(15)14-6-4-11(5-7-14)16(21)18-13-3-1-2-12(10-13)17(22)23/h1-7,10H,8-9H2,(H,18,21)(H,22,23)
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n/an/a 1.80E+3n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248083
PNG
(4-{[2-chloro-4-(1,1-dioxido-3-oxoisothiazolidin-2-...)
Show SMILES OC(=O)c1ccc(NC(=O)c2ccc(cc2Cl)N2C(=O)CCS2(=O)=O)cc1O
Show InChI InChI=1S/C17H13ClN2O7S/c18-13-8-10(20-15(22)5-6-28(20,26)27)2-4-11(13)16(23)19-9-1-3-12(17(24)25)14(21)7-9/h1-4,7-8,21H,5-6H2,(H,19,23)(H,24,25)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248074
PNG
(3-{[4-(4-methyl-1,1-dioxido-3-oxoisothiazolidin-2-...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C18H16N2O6S/c1-11-10-27(25,26)20(17(11)22)15-7-5-12(6-8-15)16(21)19-14-4-2-3-13(9-14)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)
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n/an/a 3.10E+3n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248088
PNG
(4-{[2-chloro-4-(4-methyl-1,1-dioxido-3-oxoisothiaz...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(C(=O)Nc2ccc(C(O)=O)c(O)c2)c(Cl)c1
Show InChI InChI=1S/C18H15ClN2O7S/c1-9-8-29(27,28)21(17(9)24)11-3-5-12(14(19)7-11)16(23)20-10-2-4-13(18(25)26)15(22)6-10/h2-7,9,22H,8H2,1H3,(H,20,23)(H,25,26)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248085
PNG
(3-{[2-chloro-4-(4-methyl-1,1-dioxido-3-oxoisothiaz...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C18H15ClN2O6S/c1-10-9-28(26,27)21(17(10)23)13-5-6-14(15(19)8-13)16(22)20-12-4-2-3-11(7-12)18(24)25/h2-8,10H,9H2,1H3,(H,20,22)(H,24,25)
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n/an/a 3.60E+3n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248087
PNG
(3-{[2-chloro-4-(4-methyl-1,1-dioxido-3-oxoisothiaz...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(C(=O)Nc2cc(ccc2O)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C18H15ClN2O7S/c1-9-8-29(27,28)21(17(9)24)11-3-4-12(13(19)7-11)16(23)20-14-6-10(18(25)26)2-5-15(14)22/h2-7,9,22H,8H2,1H3,(H,20,23)(H,25,26)
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n/an/a 3.70E+3n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248086
PNG
(5-{[2-chloro-4-(4-methyl-1,1-dioxido-3-oxoisothiaz...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(C(=O)Nc2ccc(O)c(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C18H15ClN2O7S/c1-9-8-29(27,28)21(17(9)24)11-3-4-12(14(19)7-11)16(23)20-10-2-5-15(22)13(6-10)18(25)26/h2-7,9,22H,8H2,1H3,(H,20,23)(H,25,26)
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n/an/a 6.00E+3n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248078
PNG
(3-{[4-(4,4-dimethyl-1,1-dioxido-3-oxoisothiazolidi...)
Show SMILES CC1(C)CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C19H18N2O6S/c1-19(2)11-28(26,27)21(18(19)25)15-8-6-12(7-9-15)16(22)20-14-5-3-4-13(10-14)17(23)24/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248072
PNG
(5-{[4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoy...)
Show SMILES OC(=O)c1cc(NC(=O)c2ccc(cc2)N2C(=O)CCS2(=O)=O)ccc1O
Show InChI InChI=1S/C17H14N2O7S/c20-14-6-3-11(9-13(14)17(23)24)18-16(22)10-1-4-12(5-2-10)19-15(21)7-8-27(19,25)26/h1-6,9,20H,7-8H2,(H,18,22)(H,23,24)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248082
PNG
(5-{[2-chloro-4-(1,1-dioxido-3-oxoisothiazolidin-2-...)
Show SMILES OC(=O)c1cc(NC(=O)c2ccc(cc2Cl)N2C(=O)CCS2(=O)=O)ccc1O
Show InChI InChI=1S/C17H13ClN2O7S/c18-13-8-10(20-15(22)5-6-28(20,26)27)2-3-11(13)16(23)19-9-1-4-14(21)12(7-9)17(24)25/h1-4,7-8,21H,5-6H2,(H,19,23)(H,24,25)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248073
PNG
(4-{[4-(1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoy...)
Show SMILES OC(=O)c1ccc(NC(=O)c2ccc(cc2)N2C(=O)CCS2(=O)=O)cc1O
Show InChI InChI=1S/C17H14N2O7S/c20-14-9-11(3-6-13(14)17(23)24)18-16(22)10-1-4-12(5-2-10)19-15(21)7-8-27(19,25)26/h1-6,9,20H,7-8H2,(H,18,22)(H,23,24)
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n/an/a 1.40E+4n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248076
PNG
(4-hydroxy-3-{[4-(4-methyl-1,1-dioxido-3-oxoisothia...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1cc(ccc1O)C(O)=O
Show InChI InChI=1S/C18H16N2O7S/c1-10-9-28(26,27)20(17(10)23)13-5-2-11(3-6-13)16(22)19-14-8-12(18(24)25)4-7-15(14)21/h2-8,10,21H,9H2,1H3,(H,19,22)(H,24,25)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248077
PNG
(2-hydroxy-4-{[4-(4-methyl-1,1-dioxido-3-oxoisothia...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C18H16N2O7S/c1-10-9-28(26,27)20(17(10)23)13-5-2-11(3-6-13)16(22)19-12-4-7-14(18(24)25)15(21)8-12/h2-8,10,21H,9H2,1H3,(H,19,22)(H,24,25)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248084
PNG
(4-{[2-chloro-4-(1,1-dioxido-3-oxoisothiazolidin-2-...)
Show SMILES OC(=O)c1ccc(NC(=O)c2ccc(cc2Cl)N2C(=O)CCS2(=O)=O)cc1
Show InChI InChI=1S/C17H13ClN2O6S/c18-14-9-12(20-15(21)7-8-27(20,25)26)5-6-13(14)16(22)19-11-3-1-10(2-4-11)17(23)24/h1-6,9H,7-8H2,(H,19,22)(H,23,24)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248075
PNG
(2-hydroxy-5-{[4-(4-methyl-1,1-dioxido-3-oxoisothia...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C18H16N2O7S/c1-10-9-28(26,27)20(17(10)23)13-5-2-11(3-6-13)16(22)19-12-4-7-15(21)14(8-12)18(24)25/h2-8,10,21H,9H2,1H3,(H,19,22)(H,24,25)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248092
PNG
(4-{[4-(4-methyl-1,1-dioxido-3-oxoisothiazolidin-2-...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)NCCCC(O)=O
Show InChI InChI=1S/C15H18N2O6S/c1-10-9-24(22,23)17(15(10)21)12-6-4-11(5-7-12)14(20)16-8-2-3-13(18)19/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248090
PNG
(N-[4-(4-methyl-1,1-dioxido-3-oxoisothiazolidin-2-y...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C13H14N2O6S/c1-8-7-22(20,21)15(13(8)19)10-4-2-9(3-5-10)12(18)14-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,14,18)(H,16,17)
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NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248080
PNG
(4-{[4-(4,4-dimethyl-1,1-dioxido-3-oxoisothiazolidi...)
Show SMILES CC1(C)CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C19H18N2O7S/c1-19(2)10-29(27,28)21(18(19)26)13-6-3-11(4-7-13)16(23)20-12-5-8-14(17(24)25)15(22)9-12/h3-9,22H,10H2,1-2H3,(H,20,23)(H,24,25)
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n/an/a>3.00E+4n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248091
PNG
(N-[4-(4-methyl-1,1-dioxido-3-oxoisothiazolidin-2-y...)
Show SMILES CC1CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C14H16N2O6S/c1-9-8-23(21,22)16(14(9)20)11-4-2-10(3-5-11)13(19)15-7-6-12(17)18/h2-5,9H,6-8H2,1H3,(H,15,19)(H,17,18)
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n/an/a>3.00E+4n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248079
PNG
(5-{[4-(4,4-dimethyl-1,1-dioxido-3-oxoisothiazolidi...)
Show SMILES CC1(C)CS(=O)(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C19H18N2O7S/c1-19(2)10-29(27,28)21(18(19)26)13-6-3-11(4-7-13)16(23)20-12-5-8-15(22)14(9-12)17(24)25/h3-9,22H,10H2,1-2H3,(H,20,23)(H,24,25)
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n/an/a>3.00E+4n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha/beta


(Homo sapiens (Human)-Rattus norvegicus)
BDBM248089
PNG
(Methyl 5-{[2-chloro-4-(4-methyl-1,1-dioxido-3-oxoi...)
Show SMILES COC(=O)c1cc(NC(=O)c2ccc(cc2Cl)N2C(=O)C(C)CS2(=O)=O)ccc1O
Show InChI InChI=1S/C19H17ClN2O7S/c1-10-9-30(27,28)22(18(10)25)12-4-5-13(15(20)8-12)17(24)21-11-3-6-16(23)14(7-11)19(26)29-2/h3-8,10,23H,9H2,1-2H3,(H,21,24)
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n/an/a>3.00E+4n/an/an/an/a7.530



NAS of Ukraine



Assay Description
Each test was performed twice in a total reaction volume of 30 μL, containing 6 μg of peptide substrate RRRDDDSDDD (New England Biolabs (UK) Lt...


J Enzyme Inhib Med Chem 29: 338-43 (2014)


Article DOI: 10.3109/14756366.2013.782024
BindingDB Entry DOI: 10.7270/Q2DB80RP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%