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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50045040   
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
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM50042936
PNG
(CHEMBL3355000)
Show SMILES COc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3CCC(Cc3c12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H25N7O2/c1-35-22-11-20-17(13-30-33-20)10-21(22)32-25-23-18-9-16(7-8-19(18)31-24(23)28-14-29-25)26(34)27-12-15-5-3-2-4-6-15/h2-6,10-11,13-14,16H,7-9,12H2,1H3,(H,27,34)(H,30,33)(H2,28,29,31,32)
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n/an/a 1n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay


ACS Med Chem Lett 6: 9-10 (2015)


Article DOI: 10.1021/ml5003025
BindingDB Entry DOI: 10.7270/Q2BP04DN
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM50042938
PNG
(CHEMBL3355002)
Show SMILES CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3CCC(Cc3c12)C(=O)NCCCS(C)(=O)=O
Show InChI InChI=1S/C25H31N7O4S/c1-14(2)36-21-11-19-16(12-29-32-19)10-20(21)31-24-22-17-9-15(25(33)26-7-4-8-37(3,34)35)5-6-18(17)30-23(22)27-13-28-24/h10-15H,4-9H2,1-3H3,(H,26,33)(H,29,32)(H2,27,28,30,31)
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n/an/a 1n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay


ACS Med Chem Lett 6: 9-10 (2015)


Article DOI: 10.1021/ml5003025
BindingDB Entry DOI: 10.7270/Q2BP04DN
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM50042934
PNG
(CHEMBL3354998)
Show SMILES CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3CCCCc3c12
Show InChI InChI=1S/C20H22N6O/c1-11(2)27-17-8-15-12(9-23-26-15)7-16(17)25-20-18-13-5-3-4-6-14(13)24-19(18)21-10-22-20/h7-11H,3-6H2,1-2H3,(H,23,26)(H2,21,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay


ACS Med Chem Lett 6: 9-10 (2015)


Article DOI: 10.1021/ml5003025
BindingDB Entry DOI: 10.7270/Q2BP04DN
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM50042933
PNG
(CHEMBL3354997)
Show SMILES COc1cc(Cl)c(Cl)cc1Nc1ncnc2[nH]c3CCC(Cc3c12)C(=O)NC1CC1
Show InChI InChI=1S/C21H21Cl2N5O2/c1-30-17-8-14(23)13(22)7-16(17)28-20-18-12-6-10(21(29)26-11-3-4-11)2-5-15(12)27-19(18)24-9-25-20/h7-11H,2-6H2,1H3,(H,26,29)(H2,24,25,27,28)
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n/an/a 6n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay


ACS Med Chem Lett 6: 9-10 (2015)


Article DOI: 10.1021/ml5003025
BindingDB Entry DOI: 10.7270/Q2BP04DN
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM50042935
PNG
(CHEMBL3354999)
Show SMILES CCNC(=O)C1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1
Show InChI InChI=1S/C21H23N7O2/c1-3-22-21(29)11-4-5-14-13(6-11)18-19(26-14)23-10-24-20(18)27-16-7-12-9-25-28-15(12)8-17(16)30-2/h7-11H,3-6H2,1-2H3,(H,22,29)(H,25,28)(H2,23,24,26,27)
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n/an/a 6n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay


ACS Med Chem Lett 6: 9-10 (2015)


Article DOI: 10.1021/ml5003025
BindingDB Entry DOI: 10.7270/Q2BP04DN
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM50042937
PNG
(CHEMBL3355001)
Show SMILES Fc1ccc2Nc3ncnc4[nH]c5CCC(Cc5c34)C(=O)OCCOc2c1
Show InChI InChI=1S/C19H17FN4O3/c20-11-2-4-14-15(8-11)26-5-6-27-19(25)10-1-3-13-12(7-10)16-17(23-13)21-9-22-18(16)24-14/h2,4,8-10H,1,3,5-7H2,(H2,21,22,23,24)
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n/an/a 3.54E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay


ACS Med Chem Lett 6: 9-10 (2015)


Article DOI: 10.1021/ml5003025
BindingDB Entry DOI: 10.7270/Q2BP04DN
More data for this
Ligand-Target Pair