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Compile Data Set for Download or QSAR

Found 1210 hits with Last Name = 'xue' and Initial = 'y'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397757
PNG
(CHEMBL2177173)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1CN1CCCC1
Show InChI InChI=1S/C26H32N8O3S/c1-32-12-14-34(15-13-32)38(36,37)21-6-4-19(5-7-21)23-17-29-25(27)24(30-23)26(35)31-22-16-28-9-8-20(22)18-33-10-2-3-11-33/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,27,29)(H,31,35)
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0.220n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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0.370n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397744
PNG
(CHEMBL2177163)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C21H22N6O3S/c22-20-19(21(28)25-16-5-4-10-23-13-16)26-18(14-24-20)15-6-8-17(9-7-15)31(29,30)27-11-2-1-3-12-27/h4-10,13-14H,1-3,11-12H2,(H2,22,24)(H,25,28)
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0.400n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397749
PNG
(CHEMBL2182002)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(c(C)c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H25N7O3S/c1-15-12-17(33(31,32)29-10-8-28(2)9-11-29)5-6-18(15)19-14-25-21(23)20(27-19)22(30)26-16-4-3-7-24-13-16/h3-7,12-14H,8-11H2,1-2H3,(H2,23,25)(H,26,30)
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0.460n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397756
PNG
(CHEMBL2177174)
Show SMILES CN(C)Cc1ccncc1NC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H27N7O3S/c1-29(2)15-17-9-10-25-13-19(17)28-23(31)21-22(24)26-14-20(27-21)16-5-7-18(8-6-16)34(32,33)30-11-3-4-12-30/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,24,26)(H,28,31)
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0.480n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397743
PNG
(CHEMBL2177165)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)
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0.670n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397753
PNG
(CHEMBL2177177)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ncns1
Show InChI InChI=1S/C18H20N8O3S2/c1-25-6-8-26(9-7-25)31(28,29)13-4-2-12(3-5-13)14-10-20-16(19)15(23-14)17(27)24-18-21-11-22-30-18/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,22,24,27)
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0.990n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397748
PNG
(CHEMBL2177155)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(n2)C(=O)Nc2cccnc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N7O3S/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33)
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1.10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397768
PNG
(CHEMBL2182001)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(c(F)c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)15-4-5-16(17(22)11-15)18-13-25-20(23)19(27-18)21(30)26-14-3-2-6-24-12-14/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)
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1.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397767
PNG
(CHEMBL2177156)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1cc(C)c(cc1C)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C23H27N7O3S/c1-15-12-20(34(32,33)30-9-7-29(3)8-10-30)16(2)11-18(15)19-14-26-22(24)21(28-19)23(31)27-17-5-4-6-25-13-17/h4-6,11-14H,7-10H2,1-3H3,(H2,24,26)(H,27,31)
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1.5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397746
PNG
(CHEMBL2177159)
Show SMILES COCCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C19H20N6O4S/c1-29-10-9-23-30(27,28)15-6-4-13(5-7-15)16-12-22-18(20)17(25-16)19(26)24-14-3-2-8-21-11-14/h2-8,11-12,23H,9-10H2,1H3,(H2,20,22)(H,24,26)
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2n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397762
PNG
(CHEMBL2177168)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H23N7O2/c1-28-9-11-29(12-10-28)22(31)16-6-4-15(5-7-16)18-14-25-20(23)19(27-18)21(30)26-17-3-2-8-24-13-17/h2-8,13-14H,9-12H2,1H3,(H2,23,25)(H,26,30)
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3.10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397764
PNG
(CHEMBL2177162)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C20H20N6O3S/c21-19-18(20(27)24-15-4-3-9-22-12-15)25-17(13-23-19)14-5-7-16(8-6-14)30(28,29)26-10-1-2-11-26/h3-9,12-13H,1-2,10-11H2,(H2,21,23)(H,24,27)
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4.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora C (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397745
PNG
(CHEMBL2177161)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
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4.90n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397766
PNG
(CHEMBL2177158)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1C)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H25N7O3S/c1-15-12-16(5-6-19(15)33(31,32)29-10-8-28(2)9-11-29)18-14-25-21(23)20(27-18)22(30)26-17-4-3-7-24-13-17/h3-7,12-14H,8-11H2,1-2H3,(H2,23,25)(H,26,30)
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6.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397741
PNG
(CHEMBL2177167)
Show SMILES CCN(CCN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H27N7O3S/c1-4-29(13-12-28(2)3)33(31,32)18-9-7-16(8-10-18)19-15-25-21(23)20(27-19)22(30)26-17-6-5-11-24-14-17/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,25)(H,26,30)
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8.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397747
PNG
(CHEMBL2177157)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1F)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)18-5-4-14(11-16(18)22)17-13-25-20(23)19(27-17)21(30)26-15-3-2-6-24-12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)
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9n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397763
PNG
(CHEMBL2177164)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H14N6O3S/c17-15-14(16(23)21-11-2-1-7-19-8-11)22-13(9-20-15)10-3-5-12(6-4-10)26(18,24)25/h1-9H,(H2,17,20)(H,21,23)(H2,18,24,25)
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12n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397755
PNG
(CHEMBL2177175)
Show SMILES COc1ccccc1NC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)
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12n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50160616
PNG
(CHEMBL3786240)
Show SMILES Brc1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2
Show InChI InChI=1S/C16H18BrN3O/c17-15-3-1-2-13-8-12(9-20(13)15)16(21)18-14-10-19-6-4-11(14)5-7-19/h1-3,8-9,11,14H,4-7,10H2,(H,18,21)/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in xenopus oocytes


Eur J Med Chem 115: 94-108 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.016
BindingDB Entry DOI: 10.7270/Q2W37Z6N
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397761
PNG
(CHEMBL2177169)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H25N7O2/c1-28(2)11-12-29(3)22(31)16-8-6-15(7-9-16)18-14-25-20(23)19(27-18)21(30)26-17-5-4-10-24-13-17/h4-10,13-14H,11-12H2,1-3H3,(H2,23,25)(H,26,30)
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16n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397765
PNG
(CHEMBL2177160)
Show SMILES Nc1ncc(nc1C(=O)Nc1cccnc1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H26N6O2/c24-22-21(23(30)27-18-5-4-10-25-15-18)28-20(16-26-22)17-6-8-19(9-7-17)31-14-13-29-11-2-1-3-12-29/h4-10,15-16H,1-3,11-14H2,(H2,24,26)(H,27,30)
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18n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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18n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397742
PNG
(CHEMBL2177166)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C20H23N7O3S/c1-27(2)11-10-24-31(29,30)16-7-5-14(6-8-16)17-13-23-19(21)18(26-17)20(28)25-15-4-3-9-22-12-15/h3-9,12-13,24H,10-11H2,1-2H3,(H2,21,23)(H,25,28)
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20n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397750
PNG
(CHEMBL2177180)
Show SMILES COCCCNC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H28N6O4S/c1-25-9-11-26(12-10-25)31(28,29)16-6-4-15(5-7-16)17-14-23-19(21)18(24-17)20(27)22-8-3-13-30-2/h4-7,14H,3,8-13H2,1-2H3,(H2,21,23)(H,22,27)
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22n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397759
PNG
(CHEMBL2177171)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C22H24N6O3S/c1-27-9-11-28(12-10-27)32(30,31)19-6-4-16(5-7-19)17-13-20(21(23)25-14-17)22(29)26-18-3-2-8-24-15-18/h2-8,13-15H,9-12H2,1H3,(H2,23,25)(H,26,29)
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64n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397752
PNG
(CHEMBL2177178)
Show SMILES COc1cccc(NC(=O)c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)N2CCN(C)CC2)c1
Show InChI InChI=1S/C23H26N6O4S/c1-28-10-12-29(13-11-28)34(31,32)19-8-6-16(7-9-19)20-15-25-22(24)21(27-20)23(30)26-17-4-3-5-18(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25)(H,26,30)
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74n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397770
PNG
(CHEMBL2181999)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1cccc(c1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H23N7O3S/c1-27-8-10-28(11-9-27)32(30,31)17-6-2-4-15(12-17)18-14-24-20(22)19(26-18)21(29)25-16-5-3-7-23-13-16/h2-7,12-14H,8-11H2,1H3,(H2,22,24)(H,25,29)
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74n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397751
PNG
(CHEMBL2177179)
Show SMILES COCCNC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H26N6O4S/c1-24-8-10-25(11-9-24)30(27,28)15-5-3-14(4-6-15)16-13-22-18(20)17(23-16)19(26)21-7-12-29-2/h3-6,13H,7-12H2,1-2H3,(H2,20,22)(H,21,26)
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90n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50160616
PNG
(CHEMBL3786240)
Show SMILES Brc1cccc2cc(cn12)C(=O)N[C@H]1CN2CCC1CC2
Show InChI InChI=1S/C16H18BrN3O/c17-15-3-1-2-13-8-12(9-20(13)15)16(21)18-14-10-19-6-4-11(14)5-7-19/h1-3,8-9,11,14H,4-7,10H2,(H,18,21)/t14-/m0/s1
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94n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in xenopus oocytes in presence of alpha7 nAChR positive allosteric modulator PNU-120596


Eur J Med Chem 115: 94-108 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.016
BindingDB Entry DOI: 10.7270/Q2W37Z6N
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397760
PNG
(CHEMBL2177170)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccc(N)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C23H25N5O3S/c1-27-11-13-28(14-12-27)32(30,31)20-7-4-17(5-8-20)18-6-9-22(24)21(15-18)23(29)26-19-3-2-10-25-16-19/h2-10,15-16H,11-14,24H2,1H3,(H,26,29)
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120n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397769
PNG
(CHEMBL2182000)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccccc1-c1cnc(N)c(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)18-7-3-2-6-16(18)17-14-24-20(22)19(26-17)21(29)25-15-5-4-8-23-13-15/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397758
PNG
(CHEMBL2177172)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cncc(n1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H22N6O3S/c1-26-9-11-27(12-10-26)31(29,30)18-6-4-16(5-7-18)19-14-23-15-20(25-19)21(28)24-17-3-2-8-22-13-17/h2-8,13-15H,9-12H2,1H3,(H,24,28)
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370n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50397754
PNG
(CHEMBL2177176)
Show SMILES COc1ccc(NC(=O)c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)N2CCN(C)CC2)cc1
Show InChI InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)19-9-3-16(4-10-19)20-15-25-22(24)21(27-20)23(30)26-17-5-7-18(33-2)8-6-17/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,26,30)
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690n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity ...


J Med Chem 55: 9107-19 (2012)


Article DOI: 10.1021/jm201724m
BindingDB Entry DOI: 10.7270/Q2X0685T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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1.37E+3n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM26431
PNG
((2R)-2-aminopentanedioic acid | CHEMBL76232 | D-Gl...)
Show SMILES N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
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5.80E+3n/an/an/an/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori glutamate racemase


Nature 447: 817-822 (2007)


Article DOI: 10.1038/nature05689
BindingDB Entry DOI: 10.7270/Q2HX1DJ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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8.90E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 1 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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1.31E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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9.50E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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1.68E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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1.98E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 1 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50387183
PNG
(CHEMBL2048000)
Show SMILES NC(N)=Nc1nc2cc(Cl)c(O)cc2s1
Show InChI InChI=1S/C8H7ClN4OS/c9-3-1-4-6(2-5(3)14)15-8(12-4)13-7(10)11/h1-2,14H,(H4,10,11,12,13)
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4.76E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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4.81E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50387183
PNG
(CHEMBL2048000)
Show SMILES NC(N)=Nc1nc2cc(Cl)c(O)cc2s1
Show InChI InChI=1S/C8H7ClN4OS/c9-3-1-4-6(2-5(3)14)15-8(12-4)13-7(10)11/h1-2,14H,(H4,10,11,12,13)
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6.47E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 1 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50387182
PNG
(CHEMBL2048003)
Show SMILES Cc1cc(O)cc2sc(N=C(N)N)nc12
Show InChI InChI=1S/C9H10N4OS/c1-4-2-5(14)3-6-7(4)12-9(15-6)13-8(10)11/h2-3,14H,1H3,(H4,10,11,12,13)
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7.94E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50387181
PNG
(CHEMBL2047999)
Show SMILES CCNC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H15N5O2S/c1-2-15-10(19)6-17-8-4-3-7(18)5-9(8)20-12(17)16-11(13)14/h3-5,18H,2,6H2,1H3,(H3,13,14)(H,15,19)/b16-12+
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1.09E+6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50387181
PNG
(CHEMBL2047999)
Show SMILES CCNC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H15N5O2S/c1-2-15-10(19)6-17-8-4-3-7(18)5-9(8)20-12(17)16-11(13)14/h3-5,18H,2,6H2,1H3,(H3,13,14)(H,15,19)/b16-12+
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2.73E+6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-GPR-pNA substrate by spectrophotometry


Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50318731
PNG
(3-(1H-indol-3-yl)-N-(6-(1,2,3,4-tetrahydroacridin-...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H36N4O/c35-29(18-17-22-21-33-26-14-6-3-11-23(22)26)31-19-9-1-2-10-20-32-30-24-12-4-7-15-27(24)34-28-16-8-5-13-25(28)30/h3-4,6-7,11-12,14-15,21,33H,1-2,5,8-10,13,16-20H2,(H,31,35)(H,32,34)
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n/an/a 0.0200n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair
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