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Compile Data Set for Download or QSAR

Found 721 hits with Last Name = 'arrington' and Initial = 'kl'   
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 Chk1


(Homo sapiens (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379765
PNG
(CHEMBL2011354)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C21H23F2N7OS/c22-21(23)2-7-30(8-3-21)16-1-5-26-18(10-16)29-20-28-13-17(32-20)14-9-15(12-25-11-14)19(31)27-6-4-24/h1,5,9-13H,2-4,6-8,24H2,(H,27,31)(H,26,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379652
PNG
(CHEMBL2013170)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379763
PNG
(CHEMBL2011350)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C20H24N8OS/c21-2-4-25-19(29)15-9-14(11-23-12-15)17-13-26-20(30-17)27-18-10-16(1-3-24-18)28-7-5-22-6-8-28/h1,3,9-13,22H,2,4-8,21H2,(H,25,29)(H,24,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379651
PNG
(CHEMBL2013169)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1
Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM301997
PNG
(US9598405, 1.5 | US9598405, 1.6)
Show SMILES CC1(C)C[C@](O)(CC[C@@H]1C(O)=O)c1ncc(s1)-c1cc(N)cc(Nc2cc(ccn2)C(F)(F)F)n1
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n/an/a 0.0710n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302002
PNG
(US9598405, 2.1)
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n/an/a 0.0720n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302016
PNG
(US9598405, 3.1)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@]1(O)CC[C@@H](C(O)=O)C(C)(C)C1
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n/an/a 0.0730n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302034
PNG
(BDBM302035 | US9598405, 4.1)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)C1(O)CC2(CCCCC2)C1C(O)=O
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n/an/a 0.0860n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302018
PNG
(US9598405, 3.3 | US9598405, 3.7)
Show SMILES CC1(C)C[C@](O)(CC[C@@H]1C(O)=O)c1ncc(s1)-c1cccc(Nc2cc(ccn2)C(F)(F)F)n1
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n/an/a 0.0920n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302028
PNG
(US9598405, 3.13)
Show SMILES Cc1cc(Nc2cc(C)c(Cl)cn2)nc(c1)-c1cnc(s1)[C@@]1(O)CC[C@H](C(O)=O)C(C)(C)C1
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n/an/a 0.0970n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM301993
PNG
(BDBM301994 | US9598405, 1.1)
Show SMILES Cc1cc(Nc2cc(ccn2)C2CC2)nc(c1)-c1cnc(s1)[C@@]1(O)CC[C@H](C(O)=O)C(C)(C)C1
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n/an/a 0.103n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302029
PNG
(US9598405, 3.14)
Show SMILES COc1ccnc(Nc2cc(C)cc(n2)-c2cnc(s2)[C@@]2(O)CC[C@H](C(O)=O)C(C)(C)C2)c1
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n/an/a 0.104n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12133
PNG
(3-(Indol-2-yl)indazole 23 | [5-(3-{5-[(4-fluoropip...)
Show SMILES NCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)
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n/an/a 0.110n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302032
PNG
(US9598405, 3.17)
Show SMILES Cc1ccnc(Nc2cc(C)cc(n2)-c2cnc(s2)[C@@]2(O)CC[C@H](C(O)=O)C(C)(C)C2)c1
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n/an/a 0.113n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302000
PNG
(US9598405, 1.8)
Show SMILES CC1(C)CC(O)(CCC1C(O)=O)c1ncc(s1)-c1cc(N)cc(Nc2cc(ccn2)C(F)(F)F)n1
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n/an/a 0.119n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302030
PNG
(US9598405, 3.15)
Show SMILES Cc1cc(Nc2cc(C)c(F)cn2)nc(c1)-c1cnc(s1)[C@@]1(O)CC[C@H](C(O)=O)C(C)(C)C1
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n/an/a 0.127n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302013
PNG
(US9598405, 2.12)
Show SMILES Cc1cc(Nc2cc(OC3CCNCC3)ccn2)nc(c1)-c1cnc(s1)C1(O)CCC(CC1)C(O)=O |(10.66,-14.61,;11.29,-13.2,;12.82,-13.04,;13.45,-11.63,;14.98,-11.47,;15.61,-10.06,;17.14,-9.9,;17.76,-8.5,;19.3,-8.33,;20.2,-9.58,;21.73,-9.42,;22.64,-10.66,;22.01,-12.07,;20.48,-12.23,;19.57,-10.99,;16.86,-7.25,;15.33,-7.41,;14.7,-8.82,;12.54,-10.38,;11.01,-10.55,;10.38,-11.95,;10.11,-9.3,;8.57,-9.3,;8.09,-7.84,;9.34,-6.93,;10.58,-7.84,;9.34,-5.39,;10.85,-5.66,;7.82,-5.66,;6.83,-4.48,;7.36,-3.03,;8.87,-2.76,;9.86,-3.94,;6.37,-1.85,;4.85,-2.12,;6.89,-.4,)|
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302017
PNG
(US9598405, 3.2 | US9598405, 3.6)
Show SMILES CC(C)(C)c1ccnc(Nc2cccc(n2)-c2cnc(s2)[C@@]2(O)CC[C@H](C(O)=O)C(C)(C)C2)c1
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n/an/a 0.158n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302033
PNG
(US9598405, 3.18)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CC[C@H](C(O)=O)C(C)(C)C1
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Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302042
PNG
(US9598405, 5.1)
Show SMILES C[C@@H]1C[C@](O)(CC[C@@H]1C(O)=O)c1ncc(s1)-c1cc(C)cc(Nc2cc(C)c(F)cn2)n1
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n/an/a 0.161n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM301996
PNG
(US9598405, 1.4)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)C1(O)CCC(C(O)=O)C(C)(C)C1
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n/an/a 0.164n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302026
PNG
(US9598405, 3.11)
Show SMILES Cc1cc(Nc2cccc(n2)-c2cnc(s2)[C@@]2(O)CC[C@H](C(O)=O)C(C)(C)C2)ncc1Cl
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n/an/a 0.208n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302036
PNG
(BDBM302037 | US9598405, 4.3)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)C1(O)CC2CCC(C1)C2C(O)=O |TLB:24:23:27.28:31,(13.28,-2.32,;11.96,-1.53,;11.98,.01,;10.66,.8,;10.68,2.34,;9.36,3.13,;9.38,4.67,;8.06,5.46,;6.71,4.71,;6.69,3.17,;8.01,2.38,;8.08,7,;8.1,8.54,;9.62,6.98,;6.54,7.02,;9.31,.05,;9.29,-1.49,;10.61,-2.28,;7.95,-2.24,;7.76,-3.77,;6.25,-4.07,;5.5,-2.72,;6.55,-1.59,;3.97,-2.54,;3.36,-3.95,;3.71,-1.01,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;.93,-.22,;.14,1.1,;.9,2.45,;-1.4,1.08,)|
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n/an/a 0.228n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12134
PNG
(2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
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n/an/a 0.25n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379770
PNG
(CHEMBL2011359)
Show SMILES NCCC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H22N6O2S/c21-3-1-17(27)14-9-15(12-22-11-14)18-13-24-20(29-18)25-19-10-16(2-4-23-19)26-5-7-28-8-6-26/h2,4,9-13H,1,3,5-8,21H2,(H,23,24,25)
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12131
PNG
((5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
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n/an/a 0.300n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379622
PNG
(CHEMBL2013161)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2ncccc2Cl)s1
Show InChI InChI=1S/C16H15ClN6OS/c17-12-2-1-4-20-14(12)23-16-22-9-13(25-16)10-6-11(8-19-7-10)15(24)21-5-3-18/h1-2,4,6-9H,3,5,18H2,(H,21,24)(H,20,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12132
PNG
(3-(Indol-2-yl)indazole 22 | [5-(3-{5-[(4-fluoropip...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H24FN7O/c25-17-5-7-32(8-6-17)12-14-1-4-19-16(9-14)11-21(26-19)24-18-3-2-15(10-20(18)27-29-24)23-22(13-33)28-31-30-23/h1-4,9-11,17,26,33H,5-8,12-13H2,(H,27,29)(H,28,30,31)
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n/an/a 0.300n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302006
PNG
(US9598405, 2.5)
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n/an/a 0.316n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302014
PNG
(US9598405, 2.13)
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n/an/a 0.333n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302039
PNG
(US9598405, 4.6)
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n/an/a 0.392n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379767
PNG
(CHEMBL2011356)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(CN3CCOCC3)ccn2)s1
Show InChI InChI=1S/C21H25N7O2S/c22-2-4-25-20(29)17-10-16(11-23-12-17)18-13-26-21(31-18)27-19-9-15(1-3-24-19)14-28-5-7-30-8-6-28/h1,3,9-13H,2,4-8,14,22H2,(H,25,29)(H,24,26,27)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379645
PNG
(CHEMBL2013162)
Show SMILES Cc1cccnc1Nc1ncc(s1)-c1cncc(c1)C(=O)NCCN
Show InChI InChI=1S/C17H18N6OS/c1-11-3-2-5-20-15(11)23-17-22-10-14(25-17)12-7-13(9-19-8-12)16(24)21-6-4-18/h2-3,5,7-10H,4,6,18H2,1H3,(H,21,24)(H,20,22,23)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302034
PNG
(BDBM302035 | US9598405, 4.1)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)C1(O)CC2(CCCCC2)C1C(O)=O
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n/an/a 0.508n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM301997
PNG
(US9598405, 1.5 | US9598405, 1.6)
Show SMILES CC1(C)C[C@](O)(CC[C@@H]1C(O)=O)c1ncc(s1)-c1cc(N)cc(Nc2cc(ccn2)C(F)(F)F)n1
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n/an/a 0.516n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302018
PNG
(US9598405, 3.3 | US9598405, 3.7)
Show SMILES CC1(C)C[C@](O)(CC[C@@H]1C(O)=O)c1ncc(s1)-c1cccc(Nc2cc(ccn2)C(F)(F)F)n1
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n/an/a 0.574n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302043
PNG
(US9598405, 5.2)
Show SMILES C[C@H]1C[C@@](O)(CC[C@H]1C(O)=O)c1ncc(s1)-c1cc(C)cc(Nc2cc(C)c(F)cn2)n1
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n/an/a 0.580n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM301993
PNG
(BDBM301994 | US9598405, 1.1)
Show SMILES Cc1cc(Nc2cc(ccn2)C2CC2)nc(c1)-c1cnc(s1)[C@@]1(O)CC[C@H](C(O)=O)C(C)(C)C1
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n/an/a 0.581n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302027
PNG
(US9598405, 3.12)
Show SMILES Cc1ccnc(Nc2cccc(n2)-c2cnc(s2)[C@@]2(O)CC[C@H](C(O)=O)C(C)(C)C2)c1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.660n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302020
PNG
(US9598405, 3.5 | US9598405, 3.9)
Show SMILES CC1(C)C[C@](O)(CC[C@@H]1C(O)=O)c1ncc(s1)-c1cccc(Nc2cc(Cl)ccn2)n1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.733n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302019
PNG
(BDBM302023 | US9598405, 3.4)
Show SMILES Cc1cc(Nc2cccc(n2)-c2cnc(s2)[C@@]2(O)CC[C@H](C(O)=O)C(C)(C)C2)ncc1F
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.784n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302005
PNG
(US9598405, 2.4)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.808n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM302038
PNG
(US9598405, 4.5)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.862n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9598405 (2017)


BindingDB Entry DOI: 10.7270/Q2BR8V7T
More data for this
Ligand-Target Pair
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