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Compile Data Set for Download or QSAR

Found 2225 hits of ic50 data for polymerid = 4500   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
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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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))
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
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))
BDBM120931
PNG
(US8716287, 64)
Show SMILES COc1cc(CCNCc2ccc(cc2)N2CCNCC2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C26H29ClN8O2/c1-37-24-12-19(6-7-30-15-18-2-4-21(5-3-18)35-10-8-29-9-11-35)22(27)13-23(24)33-26(36)34-25-17-31-20(14-28)16-32-25/h2-5,12-13,16-17,29-30H,6-11,15H2,1H3,(H2,32,33,34,36)
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US Patent
n/an/a 0.0300n/an/an/an/a7.5n/a



Sentinel Oncology Limited

US Patent


Assay Description
The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base R...


US Patent US8716287 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W0C
More data for this
Ligand-Target Pair
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))
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))
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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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))
BDBM323106
PNG
(US9630931, Example 4)
Show SMILES COc1cc(CCNC[C@H]2CNCCO2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C20H24ClN7O3/c1-30-18-6-13(2-3-23-10-15-11-24-4-5-31-15)16(21)7-17(18)27-20(29)28-19-12-25-14(8-22)9-26-19/h6-7,9,12,15,23-24H,2-5,10-11H2,1H3,(H2,26,27,28,29)/t15-/m0/s1
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US Patent
n/an/a 0.0500n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

More data for this
Ligand-Target Pair
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))
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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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))
BDBM323107
PNG
(US9630931, Example 5)
Show SMILES COc1cc(CCNC[C@H]2CCCNC2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C21H26ClN7O2/c1-31-19-7-15(4-6-25-11-14-3-2-5-24-10-14)17(22)8-18(19)28-21(30)29-20-13-26-16(9-23)12-27-20/h7-8,12-14,24-25H,2-6,10-11H2,1H3,(H2,27,28,29,30)/t14-/m0/s1
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US Patent
n/an/a 0.0600n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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


(Homo sapiens (Human))
BDBM316493
PNG
(US9630931, Example 2)
Show SMILES COc1cc(CCNCC2CNCCO2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C20H24ClN7O3/c1-30-18-6-13(2-3-23-10-15-11-24-4-5-31-15)16(21)7-17(18)27-20(29)28-19-12-25-14(8-22)9-26-19/h6-7,9,12,15,23-24H,2-5,10-11H2,1H3,(H2,26,27,28,29)
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n/an/a 0.0900n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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


(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
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<0.100n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CHK1


J Med Chem 52: 3191-204 (2009)


Article DOI: 10.1021/jm800861c
BindingDB Entry DOI: 10.7270/Q23J3DWT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50325177
PNG
(5-methyl-8-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-a]...)
Show SMILES Cc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 22: 2330-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.043
BindingDB Entry DOI: 10.7270/Q2GM88B0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM316492
PNG
(US9630931, Example 1)
Show SMILES COc1cc(CCNCC2CCNCC2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C21H26ClN7O2/c1-31-19-8-15(4-7-25-11-14-2-5-24-6-3-14)17(22)9-18(19)28-21(30)29-20-13-26-16(10-23)12-27-20/h8-9,12-14,24-25H,2-7,11H2,1H3,(H2,27,28,29,30)
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n/an/a 0.100n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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


(Homo sapiens (Human))
BDBM50325177
PNG
(5-methyl-8-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-a]...)
Show SMILES Cc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5133-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.015
BindingDB Entry DOI: 10.7270/Q2FF3SJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50214574
PNG
((S)-3-[3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-2,4-...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1OC[C@@H](O)CO
Show InChI InChI=1S/C26H24N2O5/c1-32-23-12-21-18(11-24(23)33-14-20(31)13-29)10-22-25(27-28-26(21)22)17-4-2-15(3-5-17)16-6-8-19(30)9-7-16/h2-9,11-12,20,29-31H,10,13-14H2,1H3,(H,27,28)/t20-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50024779
PNG
(CHEMBL248194)
Show SMILES COc1cc-2c(Cc3c-2n[nH]c3-c2ccc(cc2)-c2ccc(O)cc2)cc1OC(CO)CO
Show InChI InChI=1S/C26H24N2O5/c1-32-23-12-21-18(11-24(23)33-20(13-29)14-30)10-22-25(27-28-26(21)22)17-4-2-15(3-5-17)16-6-8-19(31)9-7-16/h2-9,11-12,20,29-31H,10,13-14H2,1H3,(H,27,28)
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n/an/a<0.100n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50214561
PNG
((R)-3-[3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-2,4-...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1OC[C@H](O)CO
Show InChI InChI=1S/C26H24N2O5/c1-32-23-12-21-18(11-24(23)33-14-20(31)13-29)10-22-25(27-28-26(21)22)17-4-2-15(3-5-17)16-6-8-19(30)9-7-16/h2-9,11-12,20,29-31H,10,13-14H2,1H3,(H,27,28)/t20-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM323143
PNG
(US9630931, Example 6)
Show SMILES COc1cc(CCNC[C@@H]2CCCNC2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C21H26ClN7O2/c1-31-19-7-15(4-6-25-11-14-3-2-5-24-10-14)17(22)8-18(19)28-21(30)29-20-13-26-16(9-23)12-27-20/h7-8,12-14,24-25H,2-6,10-11H2,1H3,(H2,27,28,29,30)/t14-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM120919
PNG
(US8716287, 52)
Show SMILES COc1cc(CCN[C@@H](C)c2ccc(cc2)N2CCNCC2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C27H31ClN8O2/c1-18(19-3-5-22(6-4-19)36-11-9-30-10-12-36)31-8-7-20-13-25(38-2)24(14-23(20)28)34-27(37)35-26-17-32-21(15-29)16-33-26/h3-6,13-14,16-18,30-31H,7-12H2,1-2H3,(H2,33,34,35,37)/t18-/m0/s1
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n/an/a 0.130n/an/an/an/a7.5n/a



Sentinel Oncology Limited

US Patent


Assay Description
The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base R...


US Patent US8716287 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W0C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM323098
PNG
(US9630931, Example 3)
Show SMILES COc1cc(CCNC[C@@H]2CNCCO2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C20H24ClN7O3/c1-30-18-6-13(2-3-23-10-15-11-24-4-5-31-15)16(21)7-17(18)27-20(29)28-19-12-25-14(8-22)9-26-19/h6-7,9,12,15,23-24H,2-5,10-11H2,1H3,(H2,26,27,28,29)/t15-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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


(Homo sapiens (Human))
BDBM50214594
PNG
(4'-{6-methoxy-7-[3-(4-methyl-piperazin-1-yl)-propo...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OCCCN1CCN(C)CC1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C31H34N4O3/c1-34-13-15-35(16-14-34)12-3-17-38-29-20-26-24(19-28(29)37-2)18-27-30(32-33-31(26)27)23-6-4-21(5-7-23)22-8-10-25(36)11-9-22/h4-11,19-20,36H,3,12-18H2,1-2H3,(H,32,33)
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n/an/a 0.200n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50214602
PNG
(4'-[7-methoxy-6-(tetrahydro-pyran-4-yloxy)-2,4-dih...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1OC1CCOCC1
Show InChI InChI=1S/C28H26N2O4/c1-32-25-16-23-20(15-26(25)34-22-10-12-33-13-11-22)14-24-27(29-30-28(23)24)19-4-2-17(3-5-19)18-6-8-21(31)9-7-18/h2-9,15-16,22,31H,10-14H2,1H3,(H,29,30)
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n/an/a 0.200n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212488
PNG
(4'-{7-methoxy-6-[(2-pyrrolidin-1-yl-ethylamino)-me...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1CNCCN1CCCC1
Show InChI InChI=1S/C30H32N4O2/c1-36-28-18-26-23(16-24(28)19-31-12-15-34-13-2-3-14-34)17-27-29(32-33-30(26)27)22-6-4-20(5-7-22)21-8-10-25(35)11-9-21/h4-11,16,18,31,35H,2-3,12-15,17,19H2,1H3,(H,32,33)
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n/an/a 0.210n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM323169
PNG
(US9630931, Example 27)
Show SMILES CC(C)Oc1cc(CCNCC(=O)N2CCOCC2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C23H28ClN7O4/c1-15(2)35-20-9-16(3-4-26-14-22(32)31-5-7-34-8-6-31)18(24)10-19(20)29-23(33)30-21-13-27-17(11-25)12-28-21/h9-10,12-13,15,26H,3-8,14H2,1-2H3,(H2,28,29,30,33)
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n/an/a 0.210n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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


(Homo sapiens (Human))
BDBM120921
PNG
(US8716287, 54)
Show SMILES COc1cc(CCNCc2ccc3OCOc3c2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C23H21ClN6O4/c1-32-20-7-15(4-5-26-10-14-2-3-19-21(6-14)34-13-33-19)17(24)8-18(20)29-23(31)30-22-12-27-16(9-25)11-28-22/h2-3,6-8,11-12,26H,4-5,10,13H2,1H3,(H2,28,29,30,31)
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n/an/a 0.230n/an/an/an/a7.5n/a



Sentinel Oncology Limited

US Patent


Assay Description
The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base R...


US Patent US8716287 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W0C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212496
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-1,4-dihydro...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C30H29N3O4/c1-37-27-16-24-20(14-25(27)30(36)31-21-8-12-23(35)13-9-21)15-26-28(32-33-29(24)26)19-4-2-17(3-5-19)18-6-10-22(34)11-7-18/h2-7,10-11,14,16,21,23,34-35H,8-9,12-13,15H2,1H3,(H,31,36)(H,32,33)/t21-,23-
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n/an/a 0.240n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212497
PNG
(CHEMBL234868 | [3-(4'-hydroxy-biphenyl-4-yl)-7-met...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)N1CCC(O)CC1
Show InChI InChI=1S/C29H27N3O4/c1-36-26-16-23-20(14-24(26)29(35)32-12-10-22(34)11-13-32)15-25-27(30-31-28(23)25)19-4-2-17(3-5-19)18-6-8-21(33)9-7-18/h2-9,14,16,22,33-34H,10-13,15H2,1H3,(H,30,31)
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n/an/a 0.240n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
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))
BDBM323150
PNG
(US9630931, Example 13)
Show SMILES COc1cc(CCN[C@H](C)C2CCN(CC2)S(C)(=O)=O)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C23H30ClN7O4S/c1-15(16-5-8-31(9-6-16)36(3,33)34)26-7-4-17-10-21(35-2)20(11-19(17)24)29-23(32)30-22-14-27-18(12-25)13-28-22/h10-11,13-16,26H,4-9H2,1-3H3,(H2,28,29,30,32)/t15-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

More data for this
Ligand-Target Pair
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))
BDBM120916
PNG
(US8716287, 49)
Show SMILES COc1ccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(cn3)C#N)cc2Cl)cc1
Show InChI InChI=1S/C23H23ClN6O3/c1-32-18-5-3-15(4-6-18)12-26-8-7-16-9-21(33-2)20(10-19(16)24)29-23(31)30-22-14-27-17(11-25)13-28-22/h3-6,9-10,13-14,26H,7-8,12H2,1-2H3,(H2,28,29,30,31)
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n/an/a 0.280n/an/an/an/a7.5n/a



Sentinel Oncology Limited

US Patent


Assay Description
The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base R...


US Patent US8716287 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W0C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM323148
PNG
(US9630931, Example 11)
Show SMILES COc1cc(CCN[C@@H](C)C2CCN(CC2)S(C)(=O)=O)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C23H30ClN7O4S/c1-15(16-5-8-31(9-6-16)36(3,33)34)26-7-4-17-10-21(35-2)20(11-19(17)24)29-23(32)30-22-14-27-18(12-25)13-28-22/h10-11,13-16,26H,4-9H2,1-3H3,(H2,28,29,30,32)/t15-/m0/s1
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US Patent
n/an/a 0.280n/an/an/an/an/an/a



SENTINEL ONCOLOGY LIMITED

US Patent


Assay Description
Reaction Buffer:Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOReq...


US Patent US9630931 (2017)

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


(Homo sapiens (Human))
BDBM50325294
PNG
(5-((6-(4-hydroxy-3-methoxyphenyl)-2-oxoindolin-3-y...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3cc(C(=O)NCCN4CCCC4)c(C)[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C28H29N3O4Se/c1-17-22(27(33)29-9-12-31-10-3-4-11-31)15-20(36-17)16-23-21-7-5-18(13-24(21)30-28(23)34)19-6-8-25(32)26(14-19)35-2/h5-8,13-16,32H,3-4,9-12H2,1-2H3,(H,29,33)(H,30,34)/b23-16-
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n/an/a 0.300n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-Chk1after 30 mins


Bioorg Med Chem Lett 20: 5065-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.034
BindingDB Entry DOI: 10.7270/Q2NZ87TV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50224891
PNG
((Z)-8-amino-7-chloro-3-oxo-11,16-dioxa-2,4,19,21-t...)
Show SMILES Nc1cc2OC\C=C/COc3nc(NC(=O)Nc2cc1Cl)cnc3C#N
Show InChI InChI=1S/C16H13ClN6O3/c17-9-5-11-13(6-10(9)19)25-3-1-2-4-26-15-12(7-18)20-8-14(22-15)23-16(24)21-11/h1-2,5-6,8H,3-4,19H2,(H2,21,22,23,24)/b2-1-
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50224905
PNG
((Z)-7-chloro-8-(3-morpholin-4-yl-propoxy)-3-oxo-11...)
Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OC\C=C/COc2cc1OCCCN1CCOCC1)n3
Show InChI InChI=1S/C23H25ClN6O5/c24-16-12-17-20(13-19(16)33-9-3-4-30-5-10-32-11-6-30)34-7-1-2-8-35-22-18(14-25)26-15-21(28-22)29-23(31)27-17/h1-2,12-13,15H,3-11H2,(H2,27,28,29,31)/b2-1-
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50224893
PNG
(7-chloro-8-hydroxy-3-oxo-11,16-dioxa-2,4,19,21-tet...)
Show SMILES Oc1cc2OCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N
Show InChI InChI=1S/C16H14ClN5O4/c17-9-5-10-13(6-12(9)23)25-3-1-2-4-26-15-11(7-18)19-8-14(21-15)22-16(24)20-10/h5-6,8,23H,1-4H2,(H2,20,21,22,24)
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223460
PNG
(6-(3-aminopropyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H22N4O2/c26-9-1-2-17-11-22-23(15-3-6-19(30)7-4-15)14-27-25(31)24(22)21-10-16(5-8-20(17)21)18-12-28-29-13-18/h3-8,10-14,30H,1-2,9,26H2,(H,27,31)(H,28,29)
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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 human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
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))
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))
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)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50221567
PNG
(4-(5-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazo...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(nc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19N3O3/c1-28-20-10-15-9-18-22(25-26-23(18)17(15)11-21(20)29-2)14-5-8-19(24-12-14)13-3-6-16(27)7-4-13/h3-8,10-12,27H,9H2,1-2H3,(H,25,26)
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n/an/a 0.300n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

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


(Homo sapiens (Human))
BDBM50224887
PNG
((Z)-7-chloro-8-hydroxy-3-oxo-11,16-dioxa-2,4,19,21...)
Show SMILES Oc1cc2OC\C=C/COc3nc(NC(=O)Nc2cc1Cl)cnc3C#N
Show InChI InChI=1S/C16H12ClN5O4/c17-9-5-10-13(6-12(9)23)25-3-1-2-4-26-15-11(7-18)19-8-14(21-15)22-16(24)20-10/h1-2,5-6,8,23H,3-4H2,(H2,20,21,22,24)/b2-1-
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50091288
PNG
(CHEMBL3582227)
Show SMILES Cn1cc(cn1)-c1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C26H26N6/c1-31-17-21(14-29-31)24-12-22-23-11-20(13-28-26(23)30-25(22)15-27-24)19-7-5-18(6-8-19)16-32-9-3-2-4-10-32/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,28,30)
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n/an/a 0.310n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay


J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50185219
PNG
((S)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(quinu...)
Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1
Show InChI InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of CHK1


Bioorg Med Chem Lett 16: 3121-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.059
BindingDB Entry DOI: 10.7270/Q2765DXT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM120913
PNG
(US8716287, 46)
Show SMILES CC(C)Oc1cc(CCNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C24H24ClFN6O2/c1-15(2)34-22-9-17(7-8-28-12-16-3-5-18(26)6-4-16)20(25)10-21(22)31-24(33)32-23-14-29-19(11-27)13-30-23/h3-6,9-10,13-15,28H,7-8,12H2,1-2H3,(H2,30,31,32,33)
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US Patent
n/an/a 0.320n/an/an/an/a7.5n/a



Sentinel Oncology Limited

US Patent


Assay Description
The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base R...


US Patent US8716287 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W0C
More data for this
Ligand-Target Pair
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