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PubMed code 30143423

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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))		BDBM50467014
PNG
(CHEMBL4279747)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3ccn(C)n3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C18H22N6O4S2/c1-9(2)11-7-10(23-30(27,28)13-5-6-24(4)22-13)8-12-14(16(19)25)17(29-15(11)12)21-18(26)20-3/h5-9,23H,1-4H3,(H2,19,25)(H2,20,21,26)
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n/an/a 5n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467013
PNG
(CHEMBL4290876)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)N(C)C)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C16H23N5O4S2/c1-8(2)10-6-9(20-27(24,25)21(4)5)7-11-12(14(17)22)15(26-13(10)11)19-16(23)18-3/h6-8,20H,1-5H3,(H2,17,22)(H2,18,19,23)
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n/an/a 9n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467019
PNG
(CHEMBL4277642)
Show SMILES CCCNS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
Show InChI InChI=1S/C17H25N5O4S2/c1-5-6-20-28(25,26)22-10-7-11(9(2)3)14-12(8-10)13(15(18)23)16(27-14)21-17(24)19-4/h7-9,20,22H,5-6H2,1-4H3,(H2,18,23)(H2,19,21,24)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467014
PNG
(CHEMBL4279747)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3ccn(C)n3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C18H22N6O4S2/c1-9(2)11-7-10(23-30(27,28)13-5-6-24(4)22-13)8-12-14(16(19)25)17(29-15(11)12)21-18(26)20-3/h5-9,23H,1-4H3,(H2,19,25)(H2,20,21,26)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467019
PNG
(CHEMBL4277642)
Show SMILES CCCNS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
Show InChI InChI=1S/C17H25N5O4S2/c1-5-6-20-28(25,26)22-10-7-11(9(2)3)14-12(8-10)13(15(18)23)16(27-14)21-17(24)19-4/h7-9,20,22H,5-6H2,1-4H3,(H2,18,23)(H2,19,21,24)
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n/an/a 21n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467013
PNG
(CHEMBL4290876)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)N(C)C)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C16H23N5O4S2/c1-8(2)10-6-9(20-27(24,25)21(4)5)7-11-12(14(17)22)15(26-13(10)11)19-16(23)18-3/h6-8,20H,1-5H3,(H2,17,22)(H2,18,19,23)
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n/an/a 23n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467017
PNG
(CHEMBL4284087)
Show SMILES CCS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
Show InChI InChI=1S/C16H22N4O4S2/c1-5-26(23,24)20-9-6-10(8(2)3)13-11(7-9)12(14(17)21)15(25-13)19-16(22)18-4/h6-8,20H,5H2,1-4H3,(H2,17,21)(H2,18,19,22)
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n/an/a 24n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467020
PNG
(CHEMBL4288081)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C18H20N4O4S3/c1-9(2)11-7-10(22-29(25,26)13-5-4-6-27-13)8-12-14(16(19)23)17(28-15(11)12)21-18(24)20-3/h4-9,22H,1-3H3,(H2,19,23)(H2,20,21,24)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467020
PNG
(CHEMBL4288081)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C18H20N4O4S3/c1-9(2)11-7-10(22-29(25,26)13-5-4-6-27-13)8-12-14(16(19)23)17(28-15(11)12)21-18(24)20-3/h4-9,22H,1-3H3,(H2,19,23)(H2,20,21,24)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467015
PNG
(CHEMBL4289877)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3ccccc3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C20H22N4O4S2/c1-11(2)14-9-12(24-30(27,28)13-7-5-4-6-8-13)10-15-16(18(21)25)19(29-17(14)15)23-20(26)22-3/h4-11,24H,1-3H3,(H2,21,25)(H2,22,23,26)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467015
PNG
(CHEMBL4289877)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3ccccc3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C20H22N4O4S2/c1-11(2)14-9-12(24-30(27,28)13-7-5-4-6-8-13)10-15-16(18(21)25)19(29-17(14)15)23-20(26)22-3/h4-11,24H,1-3H3,(H2,21,25)(H2,22,23,26)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467017
PNG
(CHEMBL4284087)
Show SMILES CCS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
Show InChI InChI=1S/C16H22N4O4S2/c1-5-26(23,24)20-9-6-10(8(2)3)13-11(7-9)12(14(17)21)15(25-13)19-16(22)18-4/h6-8,20H,5H2,1-4H3,(H2,17,21)(H2,18,19,22)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)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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n/an/a 43n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467012
PNG
(CHEMBL4286456)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3cccc(C)c3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C21H24N4O4S2/c1-11(2)15-9-13(25-31(28,29)14-7-5-6-12(3)8-14)10-16-17(19(22)26)20(30-18(15)16)24-21(27)23-4/h5-11,25H,1-4H3,(H2,22,26)(H2,23,24,27)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467016
PNG
(CHEMBL4284263)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3cc(C)cs3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C19H22N4O4S3/c1-9(2)12-6-11(23-30(26,27)14-5-10(3)8-28-14)7-13-15(17(20)24)18(29-16(12)13)22-19(25)21-4/h5-9,23H,1-4H3,(H2,20,24)(H2,21,22,25)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467016
PNG
(CHEMBL4284263)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3cc(C)cs3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C19H22N4O4S3/c1-9(2)12-6-11(23-30(26,27)14-5-10(3)8-28-14)7-13-15(17(20)24)18(29-16(12)13)22-19(25)21-4/h5-9,23H,1-4H3,(H2,20,24)(H2,21,22,25)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467012
PNG
(CHEMBL4286456)
Show SMILES CNC(=O)Nc1sc2c(cc(NS(=O)(=O)c3cccc(C)c3)cc2c1C(N)=O)C(C)C
Show InChI InChI=1S/C21H24N4O4S2/c1-11(2)15-9-13(25-31(28,29)14-7-5-6-12(3)8-14)10-16-17(19(22)26)20(30-18(15)16)24-21(27)23-4/h5-11,25H,1-4H3,(H2,22,26)(H2,23,24,27)
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MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)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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n/an/a 127n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50467018
PNG
(CHEMBL4292830)
Show SMILES CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12
Show InChI InChI=1S/C22H23N3O4S2/c1-12(2)16-10-14(25-31(28,29)15-6-4-3-5-7-15)11-17-18(20(23)26)22(30-19(16)17)24-21(27)13-8-9-13/h3-7,10-13,25H,8-9H2,1-2H3,(H2,23,26)(H,24,27)
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n/an/a 417n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50467018
PNG
(CHEMBL4292830)
Show SMILES CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12
Show InChI InChI=1S/C22H23N3O4S2/c1-12(2)16-10-14(25-31(28,29)15-6-4-3-5-7-15)11-17-18(20(23)26)22(30-19(16)17)24-21(27)13-8-9-13/h3-7,10-13,25H,8-9H2,1-2H3,(H2,23,26)(H,24,27)
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n/an/a 827n/an/an/an/an/an/a



MTA-SE Pathobiochemistry Research Group

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay

Bioorg Med Chem Lett 28: 3265-3270 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.064
BindingDB Entry DOI: 10.7270/Q2G44SZX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%