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Compile Data Set for Download or QSAR

Found 276 hits with Last Name = 'brassil' and Initial = 'pj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353767
PNG
(CHEMBL1829430)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25960
PNG
(amino-N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CNS(N)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243624
PNG
((R)-1-(3-(azepan-3-ylcarbamoyl)-5-phenylthiophen-2...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@@H]1CCCCNC1)-c1ccccc1
Show InChI InChI=1S/C18H22N4O2S/c19-18(24)22-17-14(10-15(25-17)12-6-2-1-3-7-12)16(23)21-13-8-4-5-9-20-11-13/h1-3,6-7,10,13,20H,4-5,8-9,11H2,(H,21,23)(H3,19,22,24)/t13-/m1/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353799
PNG
(CHEMBL1829424)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2sccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O2S/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)24-29-25-22(14-17-34-25)27(33)31(24)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353767
PNG
(CHEMBL1829430)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243148
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(thiophen-2-y...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccs1
Show InChI InChI=1S/C15H18N4O2S2/c16-15(21)19-14-10(7-12(23-14)11-4-2-6-22-11)13(20)18-9-3-1-5-17-8-9/h2,4,6-7,9,17H,1,3,5,8H2,(H,18,20)(H3,16,19,21)/t9-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243151
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(pyridin-4-yl...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccncc1
Show InChI InChI=1S/C16H19N5O2S/c17-16(23)21-15-12(14(22)20-11-2-1-5-19-9-11)8-13(24-15)10-3-6-18-7-4-10/h3-4,6-8,11,19H,1-2,5,9H2,(H,20,22)(H3,17,21,23)/t11-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353820
PNG
(CHEMBL1829432)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2c(C)nsc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)25-29-23-19(3)30-35-24(23)27(34)32(25)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243201
PNG
((S)-1-(5-(4-carbamoylphenyl)-3-(piperidin-3-ylcarb...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C18H21N5O3S/c19-15(24)11-5-3-10(4-6-11)14-8-13(17(27-14)23-18(20)26)16(25)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,19,24)(H,22,25)(H3,20,23,26)/t12-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243047
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-carbamoylp...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C18H21N5O3S/c19-15(24)11-4-1-3-10(7-11)14-8-13(17(27-14)23-18(20)26)16(25)22-12-5-2-6-21-9-12/h1,3-4,7-8,12,21H,2,5-6,9H2,(H2,19,24)(H,22,25)(H3,20,23,26)/t12-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243150
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(pyridin-3-yl...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccnc1
Show InChI InChI=1S/C16H19N5O2S/c17-16(23)21-15-12(14(22)20-11-4-2-6-19-9-11)7-13(24-15)10-3-1-5-18-8-10/h1,3,5,7-8,11,19H,2,4,6,9H2,(H,20,22)(H3,17,21,23)/t11-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243102
PNG
((S)-1-(5-(4-(methylsulfonyl)phenyl)-3-(piperidin-3...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C18H22N4O4S2/c1-28(25,26)13-6-4-11(5-7-13)15-9-14(17(27-15)22-18(19)24)16(23)21-12-3-2-8-20-10-12/h4-7,9,12,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243149
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(thiophen-3-y...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccsc1
Show InChI InChI=1S/C15H18N4O2S2/c16-15(21)19-14-11(6-12(23-14)9-3-5-22-8-9)13(20)18-10-2-1-4-17-7-10/h3,5-6,8,10,17H,1-2,4,7H2,(H,18,20)(H3,16,19,21)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243147
PNG
((S)-1-(5-(4-acetylphenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES CC(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C19H22N4O3S/c1-11(24)12-4-6-13(7-5-12)16-9-15(18(27-16)23-19(20)26)17(25)22-14-3-2-8-21-10-14/h4-7,9,14,21H,2-3,8,10H2,1H3,(H,22,25)(H3,20,23,26)/t14-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


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



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25965
PNG
(amino-N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNS(N)(=O)=O)c1
Show InChI InChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26)
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Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50242821
PNG
((S)-1-(5-(4-hydroxyphenyl)-3-(piperidin-3-ylcarbam...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3S/c18-17(24)21-16-13(15(23)20-11-2-1-7-19-9-11)8-14(25-16)10-3-5-12(22)6-4-10/h3-6,8,11,19,22H,1-2,7,9H2,(H,20,23)(H3,18,21,24)/t11-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25970
PNG
(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tria...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CC(N)=O)c1
Show InChI InChI=1S/C18H17N5OS/c1-10-9-21-17-16(20-2)22-13-8-14(25-18(13)23(10)17)12-5-3-4-11(6-12)7-15(19)24/h3-6,8-9H,7H2,1-2H3,(H2,19,24)(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243100
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-acetamidop...)
Show SMILES CC(=O)Nc1cccc(c1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C19H23N5O3S/c1-11(25)22-13-5-2-4-12(8-13)16-9-15(18(28-16)24-19(20)27)17(26)23-14-6-3-7-21-10-14/h2,4-5,8-9,14,21H,3,6-7,10H2,1H3,(H,22,25)(H,23,26)(H3,20,24,27)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25942
PNG
((3-{8-[(2-aminoethyl)amino]-12-methyl-3-thia-1,7,1...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1cccc(CO)c1
Show InChI InChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-6-5-19)22-14-8-15(25-18(14)23(11)17)13-4-2-3-12(7-13)10-24/h2-4,7-9,24H,5-6,10,19H2,1H3,(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353799
PNG
(CHEMBL1829424)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2sccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O2S/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)24-29-25-22(14-17-34-25)27(33)31(24)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25957
PNG
(4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CN)c1
Show InChI InChI=1S/C17H17N5S/c1-10-9-20-16-15(19-2)21-13-7-14(23-17(13)22(10)16)12-5-3-4-11(6-12)8-18/h3-7,9H,8,18H2,1-2H3,(H,19,21)
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n/an/a 8.5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25971
PNG
(3-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tria...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C19H18N4O2S/c1-11-10-21-18-17(20-2)22-14-9-15(26-19(14)23(11)18)13-5-3-4-12(8-13)6-7-16(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,20,22)(H,24,25)
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n/an/a<9n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243203
PNG
((S)-1-(5-(4-(dimethylcarbamoyl)phenyl)-3-(piperidi...)
Show SMILES CN(C)C(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C20H25N5O3S/c1-25(2)19(27)13-7-5-12(6-8-13)16-10-15(18(29-16)24-20(21)28)17(26)23-14-4-3-9-22-11-14/h5-8,10,14,22H,3-4,9,11H2,1-2H3,(H,23,26)(H3,21,24,28)/t14-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243202
PNG
((S)-1-(5-(4-(methylcarbamoyl)phenyl)-3-(piperidin-...)
Show SMILES CNC(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C19H23N5O3S/c1-21-16(25)12-6-4-11(5-7-12)15-9-14(18(28-15)24-19(20)27)17(26)23-13-3-2-8-22-10-13/h4-7,9,13,22H,2-3,8,10H2,1H3,(H,21,25)(H,23,26)(H3,20,24,27)/t13-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50242822
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(2-fluorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1F
Show InChI InChI=1S/C17H19FN4O2S/c18-13-6-2-1-5-11(13)14-8-12(16(25-14)22-17(19)24)15(23)21-10-4-3-7-20-9-10/h1-2,5-6,8,10,20H,3-4,7,9H2,(H,21,23)(H3,19,22,24)/t10-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243666
PNG
((+/-)-1-(5-(3-(2-(diethylamino)ethoxy)phenyl)-3-(p...)
Show SMILES CCN(CC)CCOc1cccc(c1)-c1cc(C(=O)NC2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)11-12-31-18-9-5-7-16(13-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-8-6-10-25-15-17/h5,7,9,13-14,17,25H,3-4,6,8,10-12,15H2,1-2H3,(H,26,29)(H3,24,27,30)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50242820
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-(2-(diethy...)
Show SMILES CCN(CC)CCOc1cccc(c1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)11-12-31-18-9-5-7-16(13-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-8-6-10-25-15-17/h5,7,9,13-14,17,25H,3-4,6,8,10-12,15H2,1-2H3,(H,26,29)(H3,24,27,30)/t17-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243204
PNG
((S)-1-(5-(4-(morpholine-4-carbonyl)phenyl)-3-(pipe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C22H27N5O4S/c23-22(30)26-20-17(19(28)25-16-2-1-7-24-13-16)12-18(32-20)14-3-5-15(6-4-14)21(29)27-8-10-31-11-9-27/h3-6,12,16,24H,1-2,7-11,13H2,(H,25,28)(H3,23,26,30)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243531
PNG
(1-(5-(4-(2-(diethylamino)ethoxy)phenyl)-3-(piperid...)
Show SMILES CCN(CC)CCOc1ccc(cc1)-c1cc(C(=O)NC2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17/h7-10,14,17,25H,3-6,11-13,15H2,1-2H3,(H,26,29)(H3,24,27,30)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243046
PNG
((S)-1-(5-(4-chlorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243048
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-p-tolylthioph...)
Show SMILES Cc1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C18H22N4O2S/c1-11-4-6-12(7-5-11)15-9-14(17(25-15)22-18(19)24)16(23)21-13-3-2-8-20-10-13/h4-7,9,13,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t13-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353821
PNG
(CHEMBL1829246)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2ccsc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O2S/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)25-29-22-14-17-34-24(22)27(33)31(25)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25934
PNG
(N-(2-aminoethyl)-12-methyl-4-(1H-pyrazol-4-yl)-3-t...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1cn[nH]c1
Show InChI InChI=1S/C14H15N7S/c1-8-5-17-13-12(16-3-2-15)20-10-4-11(9-6-18-19-7-9)22-14(10)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,18,19)
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243261
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(piperidin...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H29N5O3S/c24-23(31)27-21-18(20(29)26-17-5-4-10-25-14-17)13-19(32-21)15-6-8-16(9-7-15)22(30)28-11-2-1-3-12-28/h6-9,13,17,25H,1-5,10-12,14H2,(H,26,29)(H3,24,27,31)/t17-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50242823
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25966
PNG
(2-[(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNCC(N)=O)c1
Show InChI InChI=1S/C20H22N6OS/c1-12-10-24-19-18(22-2)25-15-9-16(28-20(15)26(12)19)14-5-3-4-13(8-14)6-7-23-11-17(21)27/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,21,27)(H,22,25)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353823
PNG
(CHEMBL1829422)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2ccoc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O3/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)25-29-22-14-17-34-24(22)27(33)31(25)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25973
PNG
(2-amino-3-{3-[12-methyl-8-(methylamino)-3-thia-1,7...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CC(N)C(O)=O)c1
Show InChI InChI=1S/C19H19N5O2S/c1-10-9-22-17-16(21-2)23-14-8-15(27-18(14)24(10)17)12-5-3-4-11(6-12)7-13(20)19(25)26/h3-6,8-9,13H,7,20H2,1-2H3,(H,21,23)(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243098
PNG
((S)-1-(5-(4-aminophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(N)cc1
Show InChI InChI=1S/C17H21N5O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9,18H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25975
PNG
((2S)-2-amino-3-{3-[12-methyl-8-(methylamino)-3-thi...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(C[C@H](N)C(N)=O)c1
Show InChI InChI=1S/C19H20N6OS/c1-10-9-23-18-17(22-2)24-14-8-15(27-19(14)25(10)18)12-5-3-4-11(6-12)7-13(20)16(21)26/h3-6,8-9,13H,7,20H2,1-2H3,(H2,21,26)(H,22,24)/t13-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353822
PNG
(CHEMBL1829431)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2onc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O3/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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PubMed
n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243471
PNG
(1-(3-carbamoyl-5-(4-((2,2,6,6-tetramethylpiperidin...)
Show SMILES CC1(C)CCCC(C)(C)N1Cc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C22H30N4O2S/c1-21(2)10-5-11-22(3,4)26(21)13-14-6-8-15(9-7-14)17-12-16(18(23)27)19(29-17)25-20(24)28/h6-9,12H,5,10-11,13H2,1-4H3,(H2,23,27)(H3,24,25,28)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25964
PNG
((2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tri...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNC(N)=O)c1
Show InChI InChI=1S/C19H20N6OS/c1-11-10-23-17-16(21-2)24-14-9-15(27-18(14)25(11)17)13-5-3-4-12(8-13)6-7-22-19(20)26/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)(H3,20,22,26)
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


(Homo sapiens (Human))
BDBM50243050
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(trifluoro...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25972
PNG
(3-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tria...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCC(N)=O)c1
Show InChI InChI=1S/C19H19N5OS/c1-11-10-22-18-17(21-2)23-14-9-15(26-19(14)24(11)18)13-5-3-4-12(8-13)6-7-16(20)25/h3-5,8-10H,6-7H2,1-2H3,(H2,20,25)(H,21,23)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Co.



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
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