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Compile Data Set for Download or QSAR

Found 671 hits with Last Name = 'breed' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (Human))
BDBM12407
PNG
(3-chloro-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)pro...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36)
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n/an/a<0.100n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
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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n/an/a 0.100n/an/an/an/an/an/a



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))
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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n/an/a 0.100n/an/an/an/an/an/a



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)
Aurora kinase A


(Homo sapiens (Human))
BDBM12408
PNG
(3-chloro-4-fluoro-N-[5-({6-methoxy-7-[3-(morpholin...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H27ClFN7O4/c1-38-23-12-19-22(13-24(23)40-8-2-5-36-6-9-39-10-7-36)32-16-33-25(19)34-18-14-30-27(31-15-18)35-26(37)17-3-4-21(29)20(28)11-17/h3-4,11-16H,2,5-10H2,1H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 0.150n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011503
PNG
(CHEMBL3261927)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)C2(N)CCOCC2)C#N)cc1 |r|
Show InChI InChI=1S/C22H25N3O4S/c1-30(27,28)20-4-2-3-18(14-20)17-7-5-16(6-8-17)13-19(15-23)25-21(26)22(24)9-11-29-12-10-22/h2-8,14,19H,9-13,24H2,1H3,(H,25,26)/t19-/m0/s1
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n/an/a 0.794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50263028
PNG
(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimi...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011506
PNG
(CHEMBL3261920)
Show SMILES CSc1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4OS/c1-29-22-13-18(9-10-19(22)14-24)17-7-5-16(6-8-17)12-20(15-25)27-23(28)21-4-2-3-11-26-21/h5-10,13,20-21,26H,2-4,11-12H2,1H3,(H,27,28)/t20-,21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011502
PNG
(CHEMBL3261926)
Show SMILES NC1(CCOCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N |r|
Show InChI InChI=1S/C22H22N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,20H,9-13,25H2,(H,26,27)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7657
PNG
(4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)a...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccccn23)cc1
Show InChI InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011501
PNG
(CHEMBL3261925)
Show SMILES NC1(CCOCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C#N |r|
Show InChI InChI=1S/C21H23N3O2/c22-15-19(24-20(25)21(23)10-12-26-13-11-21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19H,10-14,23H2,(H,24,25)/t19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50186088
PNG
((S)-2-amino-N-((S)-2-(biphenyl-4-yl)-1-cyanoethyl)...)
Show SMILES CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C#N |r|
Show InChI InChI=1S/C19H21N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,17-18H,2,12,21H2,1H3,(H,22,23)/t17-,18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420961
PNG
(CHEMBL2088096)
Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc(OC)c1
Show InChI InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili...


J Med Chem 55: 5003-12 (2012)


Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420953
PNG
(CHEMBL2088260)
Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)[nH]n2)cc(OC)c1
Show InChI InChI=1S/C22H25N7O3/c1-14-8-17(29-32-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-18(30-2)12-19(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili...


J Med Chem 55: 5003-12 (2012)


Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011500
PNG
(CHEMBL3261924)
Show SMILES NC1(CCCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N |r|
Show InChI InChI=1S/C23H24N4O/c24-15-18-6-10-20(11-7-18)19-8-4-17(5-9-19)14-21(16-25)27-22(28)23(26)12-2-1-3-13-23/h4-11,21H,1-3,12-14,26H2,(H,27,28)/t21-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420959
PNG
(CHEMBL2088095)
Show SMILES Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1
Show InChI InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
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n/an/a 2.51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili...


J Med Chem 55: 5003-12 (2012)


Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 2.70n/an/an/an/an/an/a



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379546
PNG
(CHEMBL2012879)
Show SMILES COCc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccsc1
Show InChI InChI=1S/C16H13N3O2S/c1-21-8-12-7-15-17-18-16(20)19(15)14-6-10(2-3-13(12)14)11-4-5-22-9-11/h2-7,9H,8H2,1H3,(H,18,20)
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n/an/a 3n/an/an/an/an/an/a



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
CDK2/CycE


(Homo sapiens (Human))
BDBM7668
PNG
(4-[(4-{6-cyanoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(cn23)C#N)cc1
Show InChI InChI=1S/C21H19N7O3S/c1-31-11-10-25-32(29,30)17-5-3-16(4-6-17)26-21-23-9-8-18(27-21)19-13-24-20-7-2-15(12-22)14-28(19)20/h2-9,13-14,25H,10-11H2,1H3,(H,23,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50025069
PNG
(CHEMBL485425)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C)cc1
Show InChI InChI=1S/C16H18N6O2S/c1-11-19-10-15(22(11)3)14-8-9-18-16(21-14)20-12-4-6-13(7-5-12)25(23,24)17-2/h4-10,17H,1-3H3,(H,18,20,21)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50025068
PNG
(CHEMBL484555)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C2CCCC2)cc1
Show InChI InChI=1S/C22H28N6O3S/c1-16-24-15-21(28(16)18-5-3-4-6-18)20-11-12-23-22(27-20)26-17-7-9-19(10-8-17)32(29,30)25-13-14-31-2/h7-12,15,18,25H,3-6,13-14H2,1-2H3,(H,23,26,27)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7672
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/CycE


(Homo sapiens (Human))
BDBM7647
PNG
(4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidi...)
Show SMILES Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C18H16N6O2S/c1-12-17(24-11-3-2-4-16(24)21-12)15-9-10-20-18(23-15)22-13-5-7-14(8-6-13)27(19,25)26/h2-11H,1H3,(H2,19,25,26)(H,20,22,23)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 13: 3021-6 (2003)


BindingDB Entry DOI: 10.7270/Q2610XJ5
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7667
PNG
(4-[(4-{6-bromoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(Br)cn23)cc1
Show InChI InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 3n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7669
PNG
(4-({4-[6-(ethylsulfanyl)imidazo[1,2-a]pyridin-3-yl...)
Show SMILES CCSc1ccc2ncc(-c3ccnc(Nc4ccc(cc4)S(=O)(=O)NCCOC)n3)n2c1
Show InChI InChI=1S/C22H24N6O3S2/c1-3-32-17-6-9-21-24-14-20(28(21)15-17)19-10-11-23-22(27-19)26-16-4-7-18(8-5-16)33(29,30)25-12-13-31-2/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,23,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7671
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C16H13N7O2S/c17-26(24,25)12-5-3-11(4-6-12)21-16-18-9-7-13(22-16)14-10-19-15-2-1-8-20-23(14)15/h1-10H,(H2,17,24,25)(H,18,21,22)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7672
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7673
PNG
(4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C19H19N7O3S/c1-29-12-11-23-30(27,28)15-6-4-14(5-7-15)24-19-20-10-8-16(25-19)17-13-21-18-3-2-9-22-26(17)18/h2-10,13,23H,11-12H2,1H3,(H,20,24,25)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7675
PNG
(Imidazo[1,2-b]pyridazine deriv. 2e | N-[3-(dimethy...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1
Show InChI InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (Human))
BDBM7679
PNG
(Imidazo[1,2-b]pyridazine deriv. 4b | N-(2-methoxye...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2c(C)nc3cccnn23)cc1
Show InChI InChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)
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n/an/a 3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12241
PNG
(AZD0530 analogue 19 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES Clc1ccc2OCOc2c1Nc1ncnc2cc(OCCOc3ccncc3)cc(OC3CCOCC3)c12
Show InChI InChI=1S/C27H25ClN4O6/c28-20-1-2-22-26(37-16-36-22)25(20)32-27-24-21(30-15-31-27)13-19(14-23(24)38-18-5-9-33-10-6-18)35-12-11-34-17-3-7-29-8-4-17/h1-4,7-8,13-15,18H,5-6,9-12,16H2,(H,30,31,32)
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AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011500
PNG
(CHEMBL3261924)
Show SMILES NC1(CCCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N |r|
Show InChI InChI=1S/C23H24N4O/c24-15-18-6-10-20(11-7-18)19-8-4-17(5-9-19)14-21(16-25)27-22(28)23(26)12-2-1-3-13-23/h4-11,21H,1-3,12-14,26H2,(H,27,28)/t21-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379547
PNG
(CHEMBL2012859)
Show SMILES CN1CCN(Cc2cc(cs2)-c2ccc3c(N)cc4n[nH]c(=O)n4c3c2)CC1
Show InChI InChI=1S/C20H22N6OS/c1-24-4-6-25(7-5-24)11-15-8-14(12-28-15)13-2-3-16-17(21)10-19-22-23-20(27)26(19)18(16)9-13/h2-3,8-10,12H,4-7,11,21H2,1H3,(H,23,27)
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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 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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274698
PNG
(4-(4-(1-ethyl-2-methyl-1H-imidazol-5-yl)pyrimidin-...)
Show SMILES CCn1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(=O)(=O)NCCOC)n1
Show InChI InChI=1S/C19H24N6O3S/c1-4-25-14(2)21-13-18(25)17-9-10-20-19(24-17)23-15-5-7-16(8-6-15)29(26,27)22-11-12-28-3/h5-10,13,22H,4,11-12H2,1-3H3,(H,20,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011506
PNG
(CHEMBL3261920)
Show SMILES CSc1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4OS/c1-29-22-13-18(9-10-19(22)14-24)17-7-5-16(6-8-17)12-20(15-25)27-23(28)21-4-2-3-11-26-21/h5-10,13,20-21,26H,2-4,11-12H2,1H3,(H,27,28)/t20-,21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011509
PNG
(CHEMBL3261923)
Show SMILES CN1Cc2cc(ccc2C1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](O)CCN2)C#N)cc1 |r|
Show InChI InChI=1S/C24H26N4O3/c1-28-14-18-11-17(6-7-21(18)24(28)31)16-4-2-15(3-5-16)10-19(13-25)27-23(30)22-12-20(29)8-9-26-22/h2-7,11,19-20,22,26,29H,8-10,12,14H2,1H3,(H,27,30)/t19-,20-,22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50325145
PNG
(5-methyl-8-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a...)
Show SMILES Cc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C14H11N5O/c1-8-4-13-17-18-14(20)19(13)12-5-9(2-3-11(8)12)10-6-15-16-7-10/h2-7H,1H3,(H,15,16)(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 (docked)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12252
PNG
(AZD0530 analogue 30 | N-(5-Chloro-1,3-benzodioxol-...)
Show SMILES CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c4OCOc4ccc3Cl)c12
Show InChI InChI=1S/C25H29ClN4O4/c1-16(2)34-21-13-17(31-11-5-10-30-8-3-4-9-30)12-19-22(21)25(28-14-27-19)29-23-18(26)6-7-20-24(23)33-15-32-20/h6-7,12-14,16H,3-5,8-11,15H2,1-2H3,(H,27,28,29)
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n/an/a<4n/an/an/an/an/an/a



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12237
PNG
(AZD0530 analogue 15 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES Clc1ccc2OCOc2c1Nc1ncnc2cc(OCCCN3CCCC3)cc(OC3CCOCC3)c12
Show InChI InChI=1S/C27H31ClN4O5/c28-20-4-5-22-26(36-17-35-22)25(20)31-27-24-21(29-16-30-27)14-19(34-11-3-10-32-8-1-2-9-32)15-23(24)37-18-6-12-33-13-7-18/h4-5,14-16,18H,1-3,6-13,17H2,(H,29,30,31)
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n/an/a<4n/an/an/an/an/an/a



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12243
PNG
(AZD0530 analogue 21 | N-(2-chloro-5-methoxyphenyl)...)
Show SMILES COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1
Show InChI InChI=1S/C28H36ClN5O4/c1-33-9-11-34(12-10-33)8-3-13-37-22-17-25-27(26(18-22)38-20-6-14-36-15-7-20)28(31-19-30-25)32-24-16-21(35-2)4-5-23(24)29/h4-5,16-20H,3,6-15H2,1-2H3,(H,30,31,32)
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n/an/a<4n/an/an/an/an/an/a



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12247
PNG
(AZD0530 analogue 25 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C28H34ClN5O5/c1-33-8-10-34(11-9-33)7-2-12-36-20-15-22-25(24(16-20)39-19-5-13-35-14-6-19)28(31-17-30-22)32-26-21(29)3-4-23-27(26)38-18-37-23/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,30,31,32)
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AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12250
PNG
(AZD0530 analogue 28 | N-(5-Chloro-1,3-benzodioxol-...)
Show SMILES CN1CCC(CC1)Oc1cc(OCCF)cc2ncnc(Nc3c4OCOc4ccc3Cl)c12
Show InChI InChI=1S/C23H24ClFN4O4/c1-29-7-4-14(5-8-29)33-19-11-15(30-9-6-25)10-17-20(19)23(27-12-26-17)28-21-16(24)2-3-18-22(21)32-13-31-18/h2-3,10-12,14H,4-9,13H2,1H3,(H,26,27,28)
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AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12231
PNG
(AZD0530 analogue 9 | N-(2-chloro-5-methoxyphenyl)-...)
Show SMILES COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOC4)c23)c1
Show InChI InChI=1S/C26H31ClN4O5/c1-32-18-3-4-21(27)22(13-18)30-26-25-23(28-17-29-26)14-20(15-24(25)36-19-5-10-34-16-19)35-9-2-6-31-7-11-33-12-8-31/h3-4,13-15,17,19H,2,5-12,16H2,1H3,(H,28,29,30)
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n/an/a<4n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011508
PNG
(CHEMBL3261922)
Show SMILES O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N |r|
Show InChI InChI=1S/C22H22N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,19-21,25,27H,9-12H2,(H,26,28)/t19-,20-,21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1/2


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



Oncology Chemistry, IMED Biotech Unit, AstraZeneca , 35 Gatehouse Drive, Waltham, Massachusetts 02451, United States.

Curated by ChEMBL




J Med Chem 61: 1061-1073 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01490
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379548
PNG
(CHEMBL2012858)
Show SMILES CNCc1cc(cs1)-c1ccc2c(N)cc3n[nH]c(=O)n3c2c1
Show InChI InChI=1S/C16H15N5OS/c1-18-7-11-4-10(8-23-11)9-2-3-12-13(17)6-15-19-20-16(22)21(15)14(12)5-9/h2-6,8,18H,7,17H2,1H3,(H,20,22)
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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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3532
PNG
(CHEMBL540068 | CHEMBL7917 | N-(3-chlorophenyl)-6,7...)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity


Bioorg Med Chem Lett 14: 5389-94 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.007
BindingDB Entry DOI: 10.7270/Q24Q7TGZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011502
PNG
(CHEMBL3261926)
Show SMILES NC1(CCOCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N |r|
Show InChI InChI=1S/C22H22N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,20H,9-13,25H2,(H,26,27)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


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



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintill...


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011504
PNG
(CHEMBL3261928)
Show SMILES CN1Cc2ccc(cc2C1=O)-c1ccc(C[C@H](NC(=O)C2(N)CCOCC2)C#N)cc1 |r|
Show InChI InChI=1S/C24H26N4O3/c1-28-15-19-7-6-18(13-21(19)22(28)29)17-4-2-16(3-5-17)12-20(14-25)27-23(30)24(26)8-10-31-11-9-24/h2-7,13,20H,8-12,15,26H2,1H3,(H,27,30)/t20-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
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