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Compile Data Set for Download or QSAR

Found 128 hits with Last Name = 'degrace' and Initial = 'n'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433602
PNG
(CHEMBL2381980)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1
Show InChI InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433601
PNG
(CHEMBL2381983)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
Show InChI InChI=1S/C19H21F3N8O/c1-10-7-14(29-28-10)25-19-26-17(15(22)18(27-19)30-3-5-31-6-4-30)24-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t11-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433604
PNG
(CHEMBL2381986)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCS(=O)(=O)CC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C19H22F2N8O2S/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(20)10-22-14)16(21)18(26-19)29-5-7-32(30,31)8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433605
PNG
(CHEMBL2381975)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCN(CC2)S(C)(=O)=O)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C20H25F2N9O2S/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)30-6-8-31(9-7-30)34(3,32)33/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433611
PNG
(CHEMBL2381979)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1
Show InChI InChI=1S/C18H21F2N9O/c1-10-7-13(28-27-10)24-18-25-16(23-11(2)15-21-8-12(19)9-22-15)14(20)17(26-18)29-3-5-30-6-4-29/h7-9,11H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t11-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433601
PNG
(CHEMBL2381983)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
Show InChI InChI=1S/C19H21F3N8O/c1-10-7-14(29-28-10)25-19-26-17(15(22)18(27-19)30-3-5-31-6-4-30)24-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t11-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433609
PNG
(CHEMBL2381982)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C19H21F2N7O2/c1-11-9-15(27-26-11)23-19-24-17(28-5-7-29-8-6-28)16(21)18(25-19)30-12(2)14-4-3-13(20)10-22-14/h3-4,9-10,12H,5-8H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433608
PNG
(CHEMBL2381984)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
Show InChI InChI=1S/C19H20F3N7O2/c1-10-7-14(28-27-10)24-19-25-17(29-3-5-30-6-4-29)15(22)18(26-19)31-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H2,24,25,26,27,28)/t11-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433615
PNG
(CHEMBL2381976)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCNCC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C19H23F2N9/c1-11-9-15(29-28-11)25-19-26-17(24-12(2)14-4-3-13(20)10-23-14)16(21)18(27-19)30-7-5-22-6-8-30/h3-4,9-10,12,22H,5-8H2,1-2H3,(H3,24,25,26,27,28,29)/t12-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433604
PNG
(CHEMBL2381986)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCS(=O)(=O)CC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C19H22F2N8O2S/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(20)10-22-14)16(21)18(26-19)29-5-7-32(30,31)8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50358854
PNG
(CHEMBL1923440)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433607
PNG
(CHEMBL2381985)
Show SMILES C[C@H](Nc1cc(nc(Nc2cc(C)n[nH]2)n1)N1CCOCC1)c1ncc(F)cn1
Show InChI InChI=1S/C18H22FN9O/c1-11-7-15(27-26-11)24-18-23-14(8-16(25-18)28-3-5-29-6-4-28)22-12(2)17-20-9-13(19)10-21-17/h7-10,12H,3-6H2,1-2H3,(H3,22,23,24,25,26,27)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50254814
PNG
(CHEMBL4059912)
Show SMILES C[C@H]1NCCC[C@@H]1Nc1ncc(C(N)=O)c2sc(cc12)-c1ccccc1
Show InChI InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255167
PNG
(CHEMBL4066751)
Show SMILES Cn1cc(cn1)-c1cc2c(N[C@H]3CCCNC3)ncc(C(N)=O)c2s1
Show InChI InChI=1S/C17H20N6OS/c1-23-9-10(6-21-23)14-5-12-15(25-14)13(16(18)24)8-20-17(12)22-11-3-2-4-19-7-11/h5-6,8-9,11,19H,2-4,7H2,1H3,(H2,18,24)(H,20,22)/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255178
PNG
(CHEMBL4079910)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccsc1
Show InChI InChI=1S/C17H18N4OS2/c18-16(22)13-8-20-17(21-11-2-1-4-19-7-11)12-6-14(24-15(12)13)10-3-5-23-9-10/h3,5-6,8-9,11,19H,1-2,4,7H2,(H2,18,22)(H,20,21)/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433606
PNG
(CHEMBL2380329)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1Cl)c1ccc(F)cn1
Show InChI InChI=1S/C19H22ClFN8O/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(21)10-22-14)16(20)18(26-19)29-5-7-30-8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433610
PNG
(CHEMBL2381981)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C19H22F2N8O/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(20)10-22-14)16(21)18(26-19)29-5-7-30-8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433601
PNG
(CHEMBL2381983)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
Show InChI InChI=1S/C19H21F3N8O/c1-10-7-14(29-28-10)25-19-26-17(15(22)18(27-19)30-3-5-31-6-4-30)24-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 TEL domain (unknown origin) transfected in mouse Ba/F3 cells


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50332136
PNG
((S)-2-phenyl-4-(piperidin-3-ylamino)thieno[3,2-c]p...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C19H20N4OS/c20-18(24)15-11-22-19(23-13-7-4-8-21-10-13)14-9-16(25-17(14)15)12-5-2-1-3-6-12/h1-3,5-6,9,11,13,21H,4,7-8,10H2,(H2,20,24)(H,22,23)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433601
PNG
(CHEMBL2381983)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
Show InChI InChI=1S/C19H21F3N8O/c1-10-7-14(29-28-10)25-19-26-17(15(22)18(27-19)30-3-5-31-6-4-30)24-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t11-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255163
PNG
(CHEMBL4067770)
Show SMILES NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc([nH]c12)-c1cccc(F)c1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255210
PNG
(CHEMBL4082801)
Show SMILES NC(=O)c1cnc(N[C@H]2CNCC[C@@H]2O)c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C19H20N4O2S/c20-18(25)13-9-22-19(23-14-10-21-7-6-15(14)24)12-8-16(26-17(12)13)11-4-2-1-3-5-11/h1-5,8-9,14-15,21,24H,6-7,10H2,(H2,20,25)(H,22,23)/t14-,15-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50358847
PNG
(CHEMBL1923432)
Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2cc(cc(Cl)n2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C17H17Cl3N4O3/c1-8-13(19)14(20)15(21-8)16(25)22-10-2-4-24(5-3-10)12-7-9(17(26)27)6-11(18)23-12/h6-7,10,21H,2-5H2,1H3,(H,22,25)(H,26,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255208
PNG
(CHEMBL4098878)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1cccc(F)c1
Show InChI InChI=1S/C19H19FN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50254805
PNG
(CHEMBL4093952)
Show SMILES C[C@@H]1CC[C@H](Nc2ncc(C(N)=O)c3sc(cc23)-c2ccccc2)[C@H](C)N1
Show InChI InChI=1S/C21H24N4OS/c1-12-8-9-17(13(2)24-12)25-21-15-10-18(14-6-4-3-5-7-14)27-19(15)16(11-23-21)20(22)26/h3-7,10-13,17,24H,8-9H2,1-2H3,(H2,22,26)(H,23,25)/t12-,13+,17+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255165
PNG
(CHEMBL4071952)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C23H24N6OS/c24-22(30)19-12-26-23(28-17-7-4-8-25-11-17)18-9-20(31-21(18)19)16-10-27-29(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,14,17,25H,4,7-8,11,13H2,(H2,24,30)(H,26,28)/t17-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255173
PNG
(CHEMBL4097937)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1cccs1
Show InChI InChI=1S/C17H18N4OS2/c18-16(22)12-9-20-17(21-10-3-1-5-19-8-10)11-7-14(24-15(11)12)13-4-2-6-23-13/h2,4,6-7,9-10,19H,1,3,5,8H2,(H2,18,22)(H,20,21)/t10-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255162
PNG
(CHEMBL4105353)
Show SMILES NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc([nH]c12)-c1ccc(Cl)cc1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433603
PNG
(CHEMBL2381987)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCN(C)CC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C20H25F2N9/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)31-8-6-30(3)7-9-31/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433603
PNG
(CHEMBL2381987)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCN(C)CC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C20H25F2N9/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)31-8-6-30(3)7-9-31/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50358849
PNG
(CHEMBL1923434)
Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2nc(cs2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C15H16Cl2N4O3S/c1-7-10(16)11(17)12(18-7)13(22)19-8-2-4-21(5-3-8)15-20-9(6-25-15)14(23)24/h6,8,18H,2-5H2,1H3,(H,19,22)(H,23,24)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50358848
PNG
(CHEMBL1923433)
Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2ncc(s2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C15H16Cl2N4O3S/c1-7-10(16)11(17)12(19-7)13(22)20-8-2-4-21(5-3-8)15-18-6-9(25-15)14(23)24/h6,8,19H,2-5H2,1H3,(H,20,22)(H,23,24)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433614
PNG
(CHEMBL2381977)
Show SMILES C[C@H](Nc1nc(Nc2ncc(C)s2)nc(N2CCOCC2)c1F)c1ncc(F)cn1
Show InChI InChI=1S/C18H20F2N8OS/c1-10-7-23-18(30-10)27-17-25-15(24-11(2)14-21-8-12(19)9-22-14)13(20)16(26-17)28-3-5-29-6-4-28/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255168
PNG
(CHEMBL4094277)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1cn[nH]c1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433602
PNG
(CHEMBL2381980)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1
Show InChI InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433605
PNG
(CHEMBL2381975)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCN(CC2)S(C)(=O)=O)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C20H25F2N9O2S/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)30-6-8-31(9-7-30)34(3,32)33/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50254801
PNG
(CHEMBL4104102)
Show SMILES C[C@@H]1CC[C@@H](CN1)Nc1ncc(C(N)=O)c2sc(cc12)-c1ccccc1
Show InChI InChI=1S/C20H22N4OS/c1-12-7-8-14(10-22-12)24-20-15-9-17(13-5-3-2-4-6-13)26-18(15)16(11-23-20)19(21)25/h2-6,9,11-12,14,22H,7-8,10H2,1H3,(H2,21,25)(H,23,24)/t12-,14+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255214
PNG
(CHEMBL4088986)
Show SMILES NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc([nH]c12)-c1ccc(F)cc1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255177
PNG
(CHEMBL4104408)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-n1ccnc1
Show InChI InChI=1S/C16H18N6OS/c17-15(23)12-8-20-16(21-10-2-1-3-18-7-10)11-6-13(24-14(11)12)22-5-4-19-9-22/h4-6,8-10,18H,1-3,7H2,(H2,17,23)(H,20,21)/t10-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433613
PNG
(CHEMBL1080151)
Show SMILES C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N1CCOCC1)c1ncc(F)cn1
Show InChI InChI=1S/C18H20F2N8OS/c1-10-7-23-18(30-10)26-15-13(20)16(28-3-5-29-6-4-28)27-17(25-15)24-11(2)14-21-8-12(19)9-22-14/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255155
PNG
(CHEMBL4097424)
Show SMILES CN([C@H]1CCCNC1)c1ncc(C(N)=O)c2sc(cc12)-c1ccccc1
Show InChI InChI=1S/C20H22N4OS/c1-24(14-8-5-9-22-11-14)20-15-10-17(13-6-3-2-4-7-13)26-18(15)16(12-23-20)19(21)25/h2-4,6-7,10,12,14,22H,5,8-9,11H2,1H3,(H2,21,25)/t14-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433615
PNG
(CHEMBL2381976)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCNCC2)c1F)c1ccc(F)cn1
Show InChI InChI=1S/C19H23F2N9/c1-11-9-15(29-28-11)25-19-26-17(24-12(2)14-4-3-13(20)10-23-14)16(21)18(27-19)30-7-5-22-6-8-30/h3-4,9-10,12,22H,5-8H2,1-2H3,(H3,24,25,26,27,28,29)/t12-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50358846
PNG
(CHEMBL1923431)
Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2cc(cc(Cl)n2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)
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n/an/a 30n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255164
PNG
(CHEMBL4096683)
Show SMILES NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc([nH]c12)-c1ccccc1
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n/an/a 31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50358855
PNG
(CHEMBL1923438)
Show SMILES Cc1[nH]c(C(=O)N[C@H]2CCN(C[C@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50255144
PNG
(CHEMBL4079391)
Show SMILES CCN([C@H]1CCCNC1)c1ncc(C(N)=O)c2sc(cc12)-c1ccccc1
Show InChI InChI=1S/C21H24N4OS/c1-2-25(15-9-6-10-23-12-15)21-16-11-18(14-7-4-3-5-8-14)27-19(16)17(13-24-21)20(22)26/h3-5,7-8,11,13,15,23H,2,6,9-10,12H2,1H3,(H2,22,26)/t15-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


J Med Chem 61: 1061-1073 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433612
PNG
(CHEMBL2381978)
Show SMILES COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(n2)N2CCOCC2)[nH]n1
Show InChI InChI=1S/C18H21F2N9O2/c1-10(15-21-8-11(19)9-22-15)23-16-14(20)17(29-3-5-31-6-4-29)26-18(25-16)24-12-7-13(30-2)28-27-12/h7-10H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433608
PNG
(CHEMBL2381984)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
Show InChI InChI=1S/C19H20F3N7O2/c1-10-7-14(28-27-10)24-19-25-17(29-3-5-30-6-4-29)15(22)18(26-19)31-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H2,24,25,26,27,28)/t11-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
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