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Compile Data Set for Download or QSAR

Found 609 hits with Last Name = 'paruch' and Initial = 'k'   
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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442673
PNG
(CHEMBL2442291)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cnn2ccc(NCCN)nc12
Show InChI InChI=1S/C17H17N7O/c1-11-22-23-17(25-11)13-4-2-3-12(9-13)14-10-20-24-8-5-15(19-7-6-18)21-16(14)24/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442690
PNG
(CHEMBL2442296)
Show SMILES NCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C18H17N5/c19-8-9-20-17-7-10-23-18(22-17)16(12-21-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,10-12H,8-9,19H2,(H,20,22)
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442685
PNG
(CHEMBL2442301)
Show SMILES CCN1CCCC1CNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C23H25N5/c1-2-27-12-5-8-20(27)15-24-22-11-13-28-23(26-22)21(16-25-28)19-10-9-17-6-3-4-7-18(17)14-19/h3-4,6-7,9-11,13-14,16,20H,2,5,8,12,15H2,1H3,(H,24,26)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50442673
PNG
(CHEMBL2442291)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cnn2ccc(NCCN)nc12
Show InChI InChI=1S/C17H17N7O/c1-11-22-23-17(25-11)13-4-2-3-12(9-13)14-10-20-24-8-5-15(19-7-6-18)21-16(14)24/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim3 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442679
PNG
(CHEMBL2442302)
Show SMILES NCCNc1ccn2ncc(-c3ccc4sccc4c3)c2n1
Show InChI InChI=1S/C16H15N5S/c17-5-6-18-15-3-7-21-16(20-15)13(10-19-21)11-1-2-14-12(9-11)4-8-22-14/h1-4,7-10H,5-6,17H2,(H,18,20)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50604419
PNG
(CHEMBL5196874)
Show SMILES CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,22.24,24.27,wD:10.11,8.8,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)|
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n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02228
BindingDB Entry DOI: 10.7270/Q2W95F8N
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442692
PNG
(CHEMBL2442317)
Show SMILES N[C@@H]1CCCC[C@H]1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 |r|
Show InChI InChI=1S/C22H23N5/c23-19-7-3-4-8-20(19)25-21-11-12-27-22(26-21)18(14-24-27)17-10-9-15-5-1-2-6-16(15)13-17/h1-2,5-6,9-14,19-20H,3-4,7-8,23H2,(H,25,26)/t19-,20-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334855
PNG
(6-iodo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(I)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H18IN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50223567
PNG
(3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)p...)
Show SMILES Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 3n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334854
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334853
PNG
(6-chloro-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Cl)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H18ClN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442693
PNG
(CHEMBL2442316)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 |r,wU:1.0,wD:4.7,(62.54,-18.45,;63.88,-17.68,;63.89,-16.14,;65.21,-15.38,;66.54,-16.16,;66.55,-17.69,;65.21,-18.46,;67.88,-15.39,;69.21,-16.16,;69.21,-17.7,;70.54,-18.47,;71.87,-17.7,;73.35,-18.18,;74.26,-16.93,;73.35,-15.67,;73.83,-14.21,;72.8,-13.07,;73.27,-11.61,;74.78,-11.28,;75.24,-9.82,;76.76,-9.51,;77.8,-10.65,;77.32,-12.12,;75.81,-12.43,;75.34,-13.89,;71.87,-16.15,;70.54,-15.39,)|
Show InChI InChI=1S/C22H23N5/c23-18-7-9-19(10-8-18)25-21-11-12-27-22(26-21)20(14-24-27)17-6-5-15-3-1-2-4-16(15)13-17/h1-6,11-14,18-19H,7-10,23H2,(H,25,26)/t18-,19-
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n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442681
PNG
(CHEMBL2442290)
Show SMILES NCCNc1ccn2ncc(-c3cccc(c3)-c3ccco3)c2n1
Show InChI InChI=1S/C18H17N5O/c19-7-8-20-17-6-9-23-18(22-17)15(12-21-23)13-3-1-4-14(11-13)16-5-2-10-24-16/h1-6,9-12H,7-8,19H2,(H,20,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334849
PNG
(CHEMBL1643236 | Syn-5-((3-aminocyclohexyl)methyl)-...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(C[C@H]3CCC[C@@H](N)C3)nc12 |r|
Show InChI InChI=1S/C17H22BrN7/c1-24-9-11(7-21-24)13-8-22-25-16(20)15(18)14(23-17(13)25)6-10-3-2-4-12(19)5-10/h7-10,12H,2-6,19-20H2,1H3/t10-,12+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 2


(Homo sapiens (Human))
BDBM50563555
PNG
(CHEMBL4750420)
Show SMILES c1n[nH]cc1-c1ccc2occ(-c3ccc4ccccc4c3)c2n1
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TBA

Assay Description
Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442686
PNG
(CHEMBL2442300)
Show SMILES CN(C)CCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C20H21N5/c1-24(2)12-10-21-19-9-11-25-20(23-19)18(14-22-25)17-8-7-15-5-3-4-6-16(15)13-17/h3-9,11,13-14H,10,12H2,1-2H3,(H,21,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442687
PNG
(CHEMBL2442299)
Show SMILES NCCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C19H19N5/c20-9-3-10-21-18-8-11-24-19(23-18)17(13-22-24)16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-8,11-13H,3,9-10,20H2,(H,21,23)
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105239
PNG
(US8580782, 7)
Show SMILES Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 6n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334876
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(thiomorpho...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(nc12)C1CNCCS1
Show InChI InChI=1S/C14H16BrN7S/c1-21-7-8(4-18-21)9-5-19-22-13(16)11(15)12(20-14(9)22)10-6-17-2-3-23-10/h4-5,7,10,17H,2-3,6,16H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442691
PNG
(CHEMBL2442295)
Show SMILES C1CN(CCN1)c1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C20H19N5/c1-2-4-16-13-17(6-5-15(16)3-1)18-14-22-25-10-7-19(23-20(18)25)24-11-8-21-9-12-24/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 6.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334848
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(CC3CCCNC3)nc12
Show InChI InChI=1S/C16H20BrN7/c1-23-9-11(7-20-23)12-8-21-24-15(18)14(17)13(22-16(12)24)5-10-3-2-4-19-6-10/h7-10,19H,2-6,18H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442698
PNG
(CHEMBL2442287)
Show SMILES CN(C)CCNc1ccn2ncc(-c3cn[nH]c3)c2n1
Show InChI InChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H,14,18)(H,15,16)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442678
PNG
(CHEMBL2442303)
Show SMILES NCCNc1ccn2ncc(-c3ccc4scnc4c3)c2n1
Show InChI InChI=1S/C15H14N6S/c16-4-5-17-14-3-6-21-15(20-14)11(8-19-21)10-1-2-13-12(7-10)18-9-22-13/h1-3,6-9H,4-5,16H2,(H,17,20)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334847
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(pyrrolidin...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(CC3CCNC3)nc12
Show InChI InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)13(16)12(21-15(11)23)4-9-2-3-18-5-9/h6-9,18H,2-5,17H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase-like 3


(Homo sapiens (Human))
BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 7.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CDKL3 (unknown origin) by NanoBRET cellular target engagement assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442677
PNG
(CHEMBL2442304)
Show SMILES NCCNc1ccn2ncc(-c3ccc4[nH]c(=O)[nH]c4c3)c2n1
Show InChI InChI=1S/C15H15N7O/c16-4-5-17-13-3-6-22-14(21-13)10(8-18-22)9-1-2-11-12(7-9)20-15(23)19-11/h1-3,6-8H,4-5,16H2,(H,17,21)(H2,19,20,23)
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50442673
PNG
(CHEMBL2442291)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cnn2ccc(NCCN)nc12
Show InChI InChI=1S/C17H17N7O/c1-11-22-23-17(25-11)13-4-2-3-12(9-13)14-10-20-24-8-5-15(19-7-6-18)21-16(14)24/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)
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n/an/a 7.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM50560704
PNG
(CHEMBL4754195)
Show SMILES Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3ccncc3)c2n1
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334871
PNG
(6-bromo-3-(2-methylthiazol-5-yl)-5-(piperidin-3-yl...)
Show SMILES Cc1ncc(s1)-c1cnn2c(N)c(Br)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H17BrN6S/c1-8-19-7-11(23-8)10-6-20-22-14(17)12(16)13(21-15(10)22)9-3-2-4-18-5-9/h6-7,9,18H,2-5,17H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334852
PNG
(3-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperi...)
Show SMILES Cc1cc(Nc2cc(nc3c(cnn23)-c2cnn(C)c2)C2CCCNC2)sn1
Show InChI InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 467-70 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.113
BindingDB Entry DOI: 10.7270/Q2J966MH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334852
PNG
(3-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperi...)
Show SMILES Cc1cc(Nc2cc(nc3c(cnn23)-c2cnn(C)c2)C2CCCNC2)sn1
Show InChI InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442676
PNG
(CHEMBL2442305)
Show SMILES NCCNc1ccn2ncc(-c3ccc4cn[nH]c4c3)c2n1
Show InChI InChI=1S/C15H15N7/c16-4-5-17-14-3-6-22-15(20-14)12(9-19-22)10-1-2-11-8-18-21-13(11)7-10/h1-3,6-9H,4-5,16H2,(H,17,20)(H,18,21)
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n/an/a 9.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105239
PNG
(US8580782, 7)
Show SMILES Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 10n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50442675
PNG
(CHEMBL2442307)
Show SMILES NCCNc1ccn2ncc(-c3cccc(c3)-c3ccccc3)c2n1
Show InChI InChI=1S/C20H19N5/c21-10-11-22-19-9-12-25-20(24-19)18(14-23-25)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-9,12-14H,10-11,21H2,(H,22,24)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...


Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 9


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MLK1 (unknown origin) by NanoBRET cellular target engagement assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105236
PNG
(US8580782, 4)
Show SMILES Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrFN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2
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n/an/a 11n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50560704
PNG
(CHEMBL4754195)
Show SMILES Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3ccncc3)c2n1
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50334914
PNG
(3-((3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrim...)
Show SMILES [O-][n+]1cccc(CNc2cc(nc3c(Br)cnn23)-c2ccccc2F)c1
Show InChI InChI=1S/C18H13BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A


Bioorg Med Chem Lett 21: 467-70 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.113
BindingDB Entry DOI: 10.7270/Q2J966MH
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50604415
PNG
(CHEMBL5174048)
Show SMILES CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,24.27,wD:10.11,8.8,22.24,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02228
BindingDB Entry DOI: 10.7270/Q2W95F8N
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM50563539
PNG
(CHEMBL4762964)
Show SMILES Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cc[nH]n3)c2n1
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TBA

Assay Description
Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))
BDBM50233206
PNG
(CHEMBL4059895)
Show SMILES NC(=O)c1ccc(c(O)c1)-c1ccc(cc1)-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C25H19BrN6O2/c26-20-14-30-32-23(29-13-15-2-1-9-28-12-15)11-21(31-25(20)32)17-5-3-16(4-6-17)19-8-7-18(24(27)34)10-22(19)33/h1-12,14,29,33H,13H2,(H2,27,34)
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n/an/a 15n/an/an/an/an/an/a



Masaryk University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...


Eur J Med Chem 126: 1118-1128 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.023
BindingDB Entry DOI: 10.7270/Q29C70PT
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50563539
PNG
(CHEMBL4762964)
Show SMILES Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cc[nH]n3)c2n1
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TBA

Assay Description
Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 2


(Homo sapiens (Human))
BDBM50563556
PNG
(CHEMBL4743939)
Show SMILES COc1ccc(cc1)-c1coc2ccc(nc12)-c1cn[nH]c1
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TBA

Assay Description
Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 1


(Homo sapiens (Human))
BDBM50563555
PNG
(CHEMBL4750420)
Show SMILES c1n[nH]cc1-c1ccc2occ(-c3ccc4ccccc4c3)c2n1
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TBA

Assay Description
Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50563539
PNG
(CHEMBL4762964)
Show SMILES Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cc[nH]n3)c2n1
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TBA

Assay Description
Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50563538
PNG
(CHEMBL4797457)
Show SMILES Cn1cc(cn1)-c1cccc(c1)-c1coc2ccc(nc12)-c1cnn(C)c1
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TBA

Assay Description
Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Homo sapiens (Human))
BDBM50563537
PNG
(CHEMBL4789951)
Show SMILES Cn1cc(cn1)-c1ccc2occ(-c3cccc(c3)-c3cn[nH]c3)c2n1
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TBA

Assay Description
Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50563538
PNG
(CHEMBL4797457)
Show SMILES Cn1cc(cn1)-c1cccc(c1)-c1coc2ccc(nc12)-c1cnn(C)c1
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TBA

Assay Description
Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334869
PNG
(6-bromo-5-(piperidin-3-yl)-3-(pyridin-3-yl)pyrazol...)
Show SMILES Nc1c(Br)c(nc2c(cnn12)-c1cccnc1)C1CCCNC1
Show InChI InChI=1S/C16H17BrN6/c17-13-14(11-4-2-6-20-8-11)22-16-12(9-21-23(16)15(13)18)10-3-1-5-19-7-10/h1,3,5,7,9,11,20H,2,4,6,8,18H2
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50334858
PNG
(6-cyclopropyl-3-(1-methyl-1H-pyrazol-4-yl)-5-(pipe...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(C3CC3)c(nc12)C1CCCNC1
Show InChI InChI=1S/C18H23N7/c1-24-10-13(8-21-24)14-9-22-25-17(19)15(11-4-5-11)16(23-18(14)25)12-3-2-6-20-7-12/h8-12,20H,2-7,19H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay


Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
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