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Compile Data Set for Download or QSAR

Found 552 hits from Development Center for Biotechnology   
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)
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)
BDBM50325307
PNG
(CHEMBL1223408 | N-(2-(diethylamino)ethyl)-5-((6-(4...)
Show SMILES CCN(CC)CCNC(=O)c1cc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)[se]c1C
Show InChI InChI=1S/C27H29N3O3Se/c1-4-30(5-2)13-12-28-26(32)23-15-21(34-17(23)3)16-24-22-11-8-19(14-25(22)29-27(24)33)18-6-9-20(31)10-7-18/h6-11,14-16,31H,4-5,12-13H2,1-3H3,(H,28,32)(H,29,33)/b24-16-
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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)
BDBM50325308
PNG
(5-((6-(4-hydroxyphenyl)-2-oxoindolin-3-ylidene)met...)
Show SMILES Cc1[se]c(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)cc1C(=O)NCCN1CCCC1
Show InChI InChI=1S/C27H27N3O3Se/c1-17-23(26(32)28-10-13-30-11-2-3-12-30)15-21(34-17)16-24-22-9-6-19(14-25(22)29-27(24)33)18-4-7-20(31)8-5-18/h4-9,14-16,31H,2-3,10-13H2,1H3,(H,28,32)(H,29,33)/b24-16-
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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)
BDBM50325296
PNG
(CHEMBL1223263 | N-(3-(1H-imidazol-1-yl)propyl)-5-(...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3cc(C(=O)NCCCn4ccnc4)c(C)[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C28H26N4O4Se/c1-17-22(27(34)30-8-3-10-32-11-9-29-16-32)14-20(37-17)15-23-21-6-4-18(12-24(21)31-28(23)35)19-5-7-25(33)26(13-19)36-2/h4-7,9,11-16,33H,3,8,10H2,1-2H3,(H,30,34)(H,31,35)/b23-15-
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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)
BDBM50325292
PNG
(CHEMBL1223182 | N-(2-(dimethylamino)ethyl)-5-((6-(...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3cc(C(=O)NCCN(C)C)c(C)[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C26H27N3O4Se/c1-15-20(25(31)27-9-10-29(2)3)13-18(34-15)14-21-19-7-5-16(11-22(19)28-26(21)32)17-6-8-23(30)24(12-17)33-4/h5-8,11-14,30H,9-10H2,1-4H3,(H,27,31)(H,28,32)/b21-14-
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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)
BDBM50325310
PNG
(CHEMBL1223478 | N-(3-(1H-imidazol-1-yl)propyl)-5-(...)
Show SMILES Cc1[se]c(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)cc1C(=O)NCCCn1ccnc1
Show InChI InChI=1S/C27H24N4O3Se/c1-17-23(26(33)29-9-2-11-31-12-10-28-16-31)14-21(35-17)15-24-22-8-5-19(13-25(22)30-27(24)34)18-3-6-20(32)7-4-18/h3-8,10,12-16,32H,2,9,11H2,1H3,(H,29,33)(H,30,34)/b24-15-
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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)
BDBM50325306
PNG
(CHEMBL1223407 | N-(2-(dimethylamino)ethyl)-5-((6-(...)
Show SMILES CN(C)CCNC(=O)c1cc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)[se]c1C
Show InChI InChI=1S/C25H25N3O3Se/c1-15-21(24(30)26-10-11-28(2)3)13-19(32-15)14-22-20-9-6-17(12-23(20)27-25(22)31)16-4-7-18(29)8-5-16/h4-9,12-14,29H,10-11H2,1-3H3,(H,26,30)(H,27,31)/b22-14-
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n/an/a 0.600n/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)
BDBM50325293
PNG
(CHEMBL1223183 | N-(2-(diethylamino)ethyl)-5-((6-(4...)
Show SMILES CCN(CC)CCNC(=O)c1cc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)c(OC)c2)[se]c1C
Show InChI InChI=1S/C28H31N3O4Se/c1-5-31(6-2)12-11-29-27(33)22-15-20(36-17(22)3)16-23-21-9-7-18(13-24(21)30-28(23)34)19-8-10-25(32)26(14-19)35-4/h7-10,13-16,32H,5-6,11-12H2,1-4H3,(H,29,33)(H,30,34)/b23-16-
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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)
BDBM50325309
PNG
(5-((6-(4-hydroxyphenyl)-2-oxoindolin-3-ylidene)met...)
Show SMILES Cc1[se]c(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)cc1C(=O)NCCN1CCCCO1
Show InChI InChI=1S/C27H27N3O4Se/c1-17-23(26(32)28-10-12-30-11-2-3-13-34-30)15-21(35-17)16-24-22-9-6-19(14-25(22)29-27(24)33)18-4-7-20(31)8-5-18/h4-9,14-16,31H,2-3,10-13H2,1H3,(H,28,32)(H,29,33)/b24-16-
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n/an/a 0.800n/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)
BDBM50325295
PNG
(5-((6-(4-hydroxy-3-methoxyphenyl)-2-oxoindolin-3-y...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3cc(C(=O)NCCN4CCOCC4)c(C)[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C28H29N3O5Se/c1-17-22(27(33)29-7-8-31-9-11-36-12-10-31)15-20(37-17)16-23-21-5-3-18(13-24(21)30-28(23)34)19-4-6-25(32)26(14-19)35-2/h3-6,13-16,32H,7-12H2,1-2H3,(H,29,33)(H,30,34)/b23-16-
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n/an/a 1n/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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127088
PNG
(US8785459, 163)
Show SMILES Oc1c(F)ccc(Nc2ncnc3ccc(cc23)-c2ccc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C21H13F2N5O/c22-15-3-6-18(19(23)20(15)29)27-21-14-8-12(2-5-17(14)24-10-25-21)11-1-4-16-13(7-11)9-26-28-16/h1-10,29H,(H,26,28)(H,24,25,27)
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n/an/a 2.40n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325287
PNG
(CHEMBL1223044 | N-(2-(dimethylamino)ethyl)-5-((6-(...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCN(C)C)C(=O)Nc2c1
Show InChI InChI=1S/C25H25N3O4Se/c1-28(2)11-10-26-25(31)23-9-6-17(33-23)14-19-18-7-4-15(12-20(18)27-24(19)30)16-5-8-21(29)22(13-16)32-3/h4-9,12-14,29H,10-11H2,1-3H3,(H,26,31)(H,27,30)/b19-14-
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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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127087
PNG
(US8785459, 162)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3ccc(F)c(O)c3F)c2c1
Show InChI InChI=1S/C21H15F2N3O3/c1-29-18-9-12(3-7-17(18)27)11-2-5-15-13(8-11)21(25-10-24-15)26-16-6-4-14(22)20(28)19(16)23/h2-10,27-28H,1H3,(H,24,25,26)
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n/an/a 2.90n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325291
PNG
(CHEMBL1223118 | N-(3-(1H-imidazol-1-yl)propyl)-5-(...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCCn3ccnc3)C(=O)Nc2c1
Show InChI InChI=1S/C27H24N4O4Se/c1-35-24-14-18(4-7-23(24)32)17-3-6-20-21(26(33)30-22(20)13-17)15-19-5-8-25(36-19)27(34)29-9-2-11-31-12-10-28-16-31/h3-8,10,12-16,32H,2,9,11H2,1H3,(H,29,34)(H,30,33)/b21-15-
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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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127083
PNG
(US8785459, 158)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3cc(O)c(F)cc3F)c2c1
Show InChI InChI=1S/C21H15F2N3O3/c1-29-20-7-12(3-5-18(20)27)11-2-4-16-13(6-11)21(25-10-24-16)26-17-9-19(28)15(23)8-14(17)22/h2-10,27-28H,1H3,(H,24,25,26)
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n/an/a 3.80n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325289
PNG
(5-((6-(4-hydroxy-3-methoxyphenyl)-2-oxoindolin-3-y...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCN3CCCC3)C(=O)Nc2c1
Show InChI InChI=1S/C27H27N3O4Se/c1-34-24-15-18(5-8-23(24)31)17-4-7-20-21(26(32)29-22(20)14-17)16-19-6-9-25(35-19)27(33)28-10-13-30-11-2-3-12-30/h4-9,14-16,31H,2-3,10-13H2,1H3,(H,28,33)(H,29,32)/b21-16-
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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)
BDBM50325304
PNG
(5-((6-(4-hydroxyphenyl)-2-oxoindolin-3-ylidene)met...)
Show SMILES Oc1ccc(cc1)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCN3CCCCO3)C(=O)Nc2c1
Show InChI InChI=1S/C26H25N3O4Se/c30-19-6-3-17(4-7-19)18-5-9-21-22(25(31)28-23(21)15-18)16-20-8-10-24(34-20)26(32)27-11-13-29-12-1-2-14-33-29/h3-10,15-16,30H,1-2,11-14H2,(H,27,32)(H,28,31)/b22-16-
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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
B-RAF V600E


(Homo sapiens (Human))
BDBM127088
PNG
(US8785459, 163)
Show SMILES Oc1c(F)ccc(Nc2ncnc3ccc(cc23)-c2ccc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C21H13F2N5O/c22-15-3-6-18(19(23)20(15)29)27-21-14-8-12(2-5-17(14)24-10-25-21)11-1-4-16-13(7-11)9-26-28-16/h1-10,29H,(H,26,28)(H,24,25,27)
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US Patent
n/an/a 4.5n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM127087
PNG
(US8785459, 162)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3ccc(F)c(O)c3F)c2c1
Show InChI InChI=1S/C21H15F2N3O3/c1-29-18-9-12(3-7-17(18)27)11-2-5-15-13(8-11)21(25-10-24-15)26-16-6-4-14(22)20(28)19(16)23/h2-10,27-28H,1H3,(H,24,25,26)
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n/an/a 4.5n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325302
PNG
(CHEMBL1223338 | N-(2-(diethylamino)ethyl)-5-((6-(4...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)[se]1
Show InChI InChI=1S/C26H27N3O3Se/c1-3-29(4-2)14-13-27-26(32)24-12-10-20(33-24)16-22-21-11-7-18(15-23(21)28-25(22)31)17-5-8-19(30)9-6-17/h5-12,15-16,30H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,31)/b22-16-
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n/an/a 4.60n/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)
BDBM50325303
PNG
(5-((6-(4-hydroxyphenyl)-2-oxoindolin-3-ylidene)met...)
Show SMILES Oc1ccc(cc1)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCN3CCCC3)C(=O)Nc2c1
Show InChI InChI=1S/C26H25N3O3Se/c30-19-6-3-17(4-7-19)18-5-9-21-22(25(31)28-23(21)15-18)16-20-8-10-24(33-20)26(32)27-11-14-29-12-1-2-13-29/h3-10,15-16,30H,1-2,11-14H2,(H,27,32)(H,28,31)/b22-16-
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n/an/a 5.90n/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 Aurora


(Homo sapiens (human))
BDBM50324264
PNG
((Z)-3-(4-Oxo-2-{[2-oxo-5-(pyrrolidin-1-ylsulfonyl)...)
Show SMILES OC(=O)CCc1c(C=C2C(=O)Nc3ccc(cc23)S(=O)(=O)N2CCCC2)[nH]c2CCCC(=O)c12
Show InChI InChI=1S/C24H25N3O6S/c28-21-5-3-4-19-23(21)15(7-9-22(29)30)20(25-19)13-17-16-12-14(6-8-18(16)26-24(17)31)34(32,33)27-10-1-2-11-27/h6,8,12-13,25H,1-5,7,9-11H2,(H,26,31)(H,29,30)
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n/an/a 7n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora A


J Med Chem 53: 5929-41 (2010)


Article DOI: 10.1021/jm1001869
BindingDB Entry DOI: 10.7270/Q2XS5VKS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM14649
PNG
((3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
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n/an/a 7n/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
3D
3D Structure (crystal)
B-RAF V600E


(Homo sapiens (Human))
BDBM127083
PNG
(US8785459, 158)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3cc(O)c(F)cc3F)c2c1
Show InChI InChI=1S/C21H15F2N3O3/c1-29-20-7-12(3-5-18(20)27)11-2-4-16-13(6-11)21(25-10-24-16)26-17-9-19(28)15(23)8-14(17)22/h2-10,27-28H,1H3,(H,24,25,26)
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n/an/a 7.10n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325301
PNG
(CHEMBL1223337 | N-(2-(dimethylamino)ethyl)-5-((6-(...)
Show SMILES CN(C)CCNC(=O)c1ccc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)[se]1
Show InChI InChI=1S/C24H23N3O3Se/c1-27(2)12-11-25-24(30)22-10-8-18(31-22)14-20-19-9-5-16(13-21(19)26-23(20)29)15-3-6-17(28)7-4-15/h3-10,13-14,28H,11-12H2,1-2H3,(H,25,30)(H,26,29)/b20-14-
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n/an/a 7.60n/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 Aurora


(Homo sapiens (human))
BDBM50324267
PNG
((Z)-3-(2-{[5-(Indolin-1-ylsulfonyl)-2-oxoindolin-3...)
Show SMILES OC(=O)CCc1c(C=C2C(=O)Nc3ccc(cc23)S(=O)(=O)N2CCc3ccccc23)[nH]c2CCCC(=O)c12
Show InChI InChI=1S/C28H25N3O6S/c32-25-7-3-5-22-27(25)18(9-11-26(33)34)23(29-22)15-20-19-14-17(8-10-21(19)30-28(20)35)38(36,37)31-13-12-16-4-1-2-6-24(16)31/h1-2,4,6,8,10,14-15,29H,3,5,7,9,11-13H2,(H,30,35)(H,33,34)
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n/an/a 8n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora A


J Med Chem 53: 5929-41 (2010)


Article DOI: 10.1021/jm1001869
BindingDB Entry DOI: 10.7270/Q2XS5VKS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325305
PNG
(CHEMBL1223406 | N-(3-(1H-imidazol-1-yl)propyl)-5-(...)
Show SMILES Oc1ccc(cc1)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCCn3ccnc3)C(=O)Nc2c1
Show InChI InChI=1S/C26H22N4O3Se/c31-19-5-2-17(3-6-19)18-4-8-21-22(25(32)29-23(21)14-18)15-20-7-9-24(34-20)26(33)28-10-1-12-30-13-11-27-16-30/h2-9,11,13-16,31H,1,10,12H2,(H,28,33)(H,29,32)/b22-15-
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n/an/a 8n/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)
BDBM50325290
PNG
(5-((6-(4-hydroxy-3-methoxyphenyl)-2-oxoindolin-3-y...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc([se]3)C(=O)NCCN3CCOCC3)C(=O)Nc2c1
Show InChI InChI=1S/C27H27N3O5Se/c1-34-24-15-18(3-6-23(24)31)17-2-5-20-21(26(32)29-22(20)14-17)16-19-4-7-25(36-19)27(33)28-8-9-30-10-12-35-13-11-30/h2-7,14-16,31H,8-13H2,1H3,(H,28,33)(H,29,32)/b21-16-
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n/an/a 8.80n/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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127085
PNG
(US8785459, 160)
Show SMILES Oc1cc(Nc2ncnc3ccc(cc23)-c2ccc(Cl)cc2)c(F)cc1F
Show InChI InChI=1S/C20H12ClF2N3O/c21-13-4-1-11(2-5-13)12-3-6-17-14(7-12)20(25-10-24-17)26-18-9-19(27)16(23)8-15(18)22/h1-10,27H,(H,24,25,26)
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n/an/a 8.90n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325288
PNG
(CHEMBL1223115 | N-(2-(diethylamino)ethyl)-5-((6-(4...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)c(OC)c2)[se]1
Show InChI InChI=1S/C27H29N3O4Se/c1-4-30(5-2)13-12-28-27(33)25-11-8-19(35-25)16-21-20-9-6-17(14-22(20)29-26(21)32)18-7-10-23(31)24(15-18)34-3/h6-11,14-16,31H,4-5,12-13H2,1-3H3,(H,28,33)(H,29,32)/b21-16-
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n/an/a 10n/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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127084
PNG
(US8785459, 159)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3cc(O)c(Cl)cc3F)c2c1
Show InChI InChI=1S/C21H15ClFN3O3/c1-29-20-7-12(3-5-18(20)27)11-2-4-16-13(6-11)21(25-10-24-16)26-17-9-19(28)14(22)8-15(17)23/h2-10,27-28H,1H3,(H,24,25,26)
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n/an/a 11.1n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325286
PNG
((Z)-5-((6-(4-hydroxy-3-methoxyphenyl)-2-oxoindolin...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3cc(C(O)=O)c(C)[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C22H17NO5Se/c1-11-16(22(26)27)9-14(29-11)10-17-15-5-3-12(7-18(15)23-21(17)25)13-4-6-19(24)20(8-13)28-2/h3-10,24H,1-2H3,(H,23,25)(H,26,27)/b17-10-
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n/an/a 12n/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 Aurora


(Homo sapiens (human))
BDBM50324269
PNG
((Z)-3-(4-Oxo-2-{[2-oxo-5-(phenylsulfonamido)indoli...)
Show SMILES OC(=O)CCc1c(C=C2C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc23)[nH]c2CCCC(=O)c12
Show InChI InChI=1S/C26H23N3O6S/c30-23-8-4-7-21-25(23)17(10-12-24(31)32)22(27-21)14-19-18-13-15(9-11-20(18)28-26(19)33)29-36(34,35)16-5-2-1-3-6-16/h1-3,5-6,9,11,13-14,27,29H,4,7-8,10,12H2,(H,28,33)(H,31,32)
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n/an/a 12n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora A


J Med Chem 53: 5929-41 (2010)


Article DOI: 10.1021/jm1001869
BindingDB Entry DOI: 10.7270/Q2XS5VKS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Kit (Kit)


(Homo sapiens (Human))
BDBM135802
PNG
(US8853207, Example-82)
Show SMILES COc1ccc(cc1)-c1n[nH]c-2c1Cc1sc(cc-21)-c1ccc(NC(=O)CN2CCCC2)nc1
Show InChI InChI=1S/C26H25N5O2S/c1-33-18-7-4-16(5-8-18)25-20-13-22-19(26(20)30-29-25)12-21(34-22)17-6-9-23(27-14-17)28-24(32)15-31-10-2-3-11-31/h4-9,12,14H,2-3,10-11,13,15H2,1H3,(H,29,30)(H,27,28,32)
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n/an/a 12.2n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of C-kit kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in ...


US Patent US8853207 (2014)


BindingDB Entry DOI: 10.7270/Q2HX1BC1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325297
PNG
((Z)-6-(4-hydroxyphenyl)-3-(selenophen-2-ylmethylen...)
Show SMILES Oc1ccc(cc1)-c1ccc2\C(=C\c3ccc[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C19H13NO2Se/c21-14-6-3-12(4-7-14)13-5-8-16-17(11-15-2-1-9-23-15)19(22)20-18(16)10-13/h1-11,21H,(H,20,22)/b17-11-
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n/an/a 13n/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)
BDBM50325284
PNG
((Z)-6-(4-hydroxy-3-methoxyphenyl)-3-((5-methylsele...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc(C)[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C21H17NO3Se/c1-12-3-6-15(26-12)11-17-16-7-4-13(9-18(16)22-21(17)24)14-5-8-19(23)20(10-14)25-2/h3-11,23H,1-2H3,(H,22,24)/b17-11-
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n/an/a 13n/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 Aurora


(Homo sapiens (human))
BDBM50324265
PNG
((Z)-3-(4-Oxo-2-{[2-oxo-5-(piperidin-1-ylsulfonyl)i...)
Show SMILES OC(=O)CCc1c(C=C2C(=O)Nc3ccc(cc23)S(=O)(=O)N2CCCCC2)[nH]c2CCCC(=O)c12
Show InChI InChI=1S/C25H27N3O6S/c29-22-6-4-5-20-24(22)16(8-10-23(30)31)21(26-20)14-18-17-13-15(7-9-19(17)27-25(18)32)35(33,34)28-11-2-1-3-12-28/h7,9,13-14,26H,1-6,8,10-12H2,(H,27,32)(H,30,31)
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n/an/a 14n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora A


J Med Chem 53: 5929-41 (2010)


Article DOI: 10.1021/jm1001869
BindingDB Entry DOI: 10.7270/Q2XS5VKS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50223090
PNG
(3-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...)
Show SMILES OCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C17H11ClFN3O/c18-14-9-12(4-5-15(14)19)22-17-13-8-11(2-1-7-23)3-6-16(13)20-10-21-17/h3-6,8-10,23H,7H2,(H,20,21,22)
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n/an/a 14n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325300
PNG
((Z)-5-((6-(4-hydroxyphenyl)-2-oxoindolin-3-ylidene...)
Show SMILES Cc1[se]c(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)cc1C(O)=O
Show InChI InChI=1S/C21H15NO4Se/c1-11-17(21(25)26)9-15(27-11)10-18-16-7-4-13(8-19(16)22-20(18)24)12-2-5-14(23)6-3-12/h2-10,23H,1H3,(H,22,24)(H,25,26)/b18-10-
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n/an/a 15n/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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM126983
PNG
(US8785459, 58)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3cc(O)ccc3F)c2c1
Show InChI InChI=1S/C21H16FN3O3/c1-28-20-9-13(3-7-19(20)27)12-2-6-17-15(8-12)21(24-11-23-17)25-18-10-14(26)4-5-16(18)22/h2-11,26-27H,1H3,(H,23,24,25)
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n/an/a 16.1n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127086
PNG
(US8785459, 161)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3ccc(F)c(O)c3)c2c1
Show InChI InChI=1S/C21H16FN3O3/c1-28-20-9-13(3-7-18(20)26)12-2-6-17-15(8-12)21(24-11-23-17)25-14-4-5-16(22)19(27)10-14/h2-11,26-27H,1H3,(H,23,24,25)
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n/an/a 16.9n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127026
PNG
(US8785459, 101)
Show SMILES COc1cc(ccc1O)-c1ccc2nccc(Nc3cc(O)ccc3F)c2c1
Show InChI InChI=1S/C22H17FN2O3/c1-28-22-11-14(3-7-21(22)27)13-2-6-18-16(10-13)19(8-9-24-18)25-20-12-15(26)4-5-17(20)23/h2-12,26-27H,1H3,(H,24,25)
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n/an/a 18.1n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM127085
PNG
(US8785459, 160)
Show SMILES Oc1cc(Nc2ncnc3ccc(cc23)-c2ccc(Cl)cc2)c(F)cc1F
Show InChI InChI=1S/C20H12ClF2N3O/c21-13-4-1-11(2-5-13)12-3-6-17-14(7-12)20(25-10-24-17)26-18-9-19(27)16(23)8-15(18)22/h1-10,27H,(H,24,25,26)
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n/an/a 19n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325298
PNG
((Z)-6-(4-hydroxyphenyl)-3-((5-methylselenophen-2-y...)
Show SMILES Cc1ccc(\C=C2/C(=O)Nc3cc(ccc23)-c2ccc(O)cc2)[se]1
Show InChI InChI=1S/C20H15NO2Se/c1-12-2-8-16(24-12)11-18-17-9-5-14(10-19(17)21-20(18)23)13-3-6-15(22)7-4-13/h2-11,22H,1H3,(H,21,23)/b18-11-
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n/an/a 19n/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
B-RAF V600E


(Homo sapiens (Human))
BDBM127084
PNG
(US8785459, 159)
Show SMILES COc1cc(ccc1O)-c1ccc2ncnc(Nc3cc(O)c(Cl)cc3F)c2c1
Show InChI InChI=1S/C21H15ClFN3O3/c1-29-20-7-12(3-5-18(20)27)11-2-4-16-13(6-11)21(25-10-24-16)26-17-9-19(28)14(22)8-15(17)23/h2-10,27-28H,1H3,(H,24,25,26)
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n/an/a 19.7n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM127026
PNG
(US8785459, 101)
Show SMILES COc1cc(ccc1O)-c1ccc2nccc(Nc3cc(O)ccc3F)c2c1
Show InChI InChI=1S/C22H17FN2O3/c1-28-22-11-14(3-7-21(22)27)13-2-6-18-16(10-13)19(8-9-24-18)25-20-12-15(26)4-5-17(20)23/h2-12,26-27H,1H3,(H,24,25)
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n/an/a 20.9n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325283
PNG
((Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(selenophen-2-...)
Show SMILES COc1cc(ccc1O)-c1ccc2\C(=C\c3ccc[se]3)C(=O)Nc2c1
Show InChI InChI=1S/C20H15NO3Se/c1-24-19-10-13(5-7-18(19)22)12-4-6-15-16(11-14-3-2-8-25-14)20(23)21-17(15)9-12/h2-11,22H,1H3,(H,21,23)/b16-11-
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n/an/a 21n/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
3D
3D Structure (docked)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM127025
PNG
(US8785459, 100)
Show SMILES COc1cc(ccc1O)-c1ccc2nccc(Nc3cccc(O)c3)c2c1
Show InChI InChI=1S/C22H18N2O3/c1-27-22-12-15(6-8-21(22)26)14-5-7-19-18(11-14)20(9-10-23-19)24-16-3-2-4-17(25)13-16/h2-13,25-26H,1H3,(H,23,24)
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n/an/a 21n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the pr...


US Patent US8785459 (2014)


BindingDB Entry DOI: 10.7270/Q2M907BP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50324263
PNG
((Z)-3-(2-{[5-(N,N-Dimethylsulfamoyl)-2-oxoindolin-...)
Show SMILES CN(C)S(=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCC(=O)c4c3CCC(O)=O)c2c1
Show InChI InChI=1S/C22H23N3O6S/c1-25(2)32(30,31)12-6-8-16-14(10-12)15(22(29)24-16)11-18-13(7-9-20(27)28)21-17(23-18)4-3-5-19(21)26/h6,8,10-11,23H,3-5,7,9H2,1-2H3,(H,24,29)(H,27,28)
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n/an/a 21n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of recombinant aurora A


J Med Chem 53: 5929-41 (2010)


Article DOI: 10.1021/jm1001869
BindingDB Entry DOI: 10.7270/Q2XS5VKS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Kit (Kit)


(Homo sapiens (Human))
BDBM135799
PNG
(US8853207, Example-69)
Show SMILES COc1ccc(cc1)-c1cc-2c(Cc3c-2[nH]nc3-c2ccc(OC)cc2)s1
Show InChI InChI=1S/C22H18N2O2S/c1-25-15-7-3-13(4-8-15)19-11-17-20(27-19)12-18-21(23-24-22(17)18)14-5-9-16(26-2)10-6-14/h3-11H,12H2,1-2H3,(H,23,24)
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n/an/a 22n/an/an/an/an/an/a



Development Center for Biotechnology

US Patent


Assay Description
Inhibition of C-kit kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in ...


US Patent US8853207 (2014)


BindingDB Entry DOI: 10.7270/Q2HX1BC1
More data for this
Ligand-Target Pair
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