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Compile Data Set for Download or QSAR

Found 348 hits of ic50 data for polymerid = 1601,50000539,890   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14969
PNG
(4-Methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(triflu...)
Show SMILES Cc1ccc(cc1C#Cc1cnc2ccccc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H17F3N2O/c1-17-9-11-21(25(32)31-23-7-4-6-22(15-23)26(27,28)29)14-19(17)12-10-18-13-20-5-2-3-8-24(20)30-16-18/h2-9,11,13-16H,1H3,(H,31,32)
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n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14967
PNG
(3-(2-(3H-Imidazo[4,5-b]pyridin-6-yl)ethynyl)-4-met...)
Show SMILES Cc1ccc(cc1C#Cc1cnc2nc[nH]c2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H15F3N4O/c1-14-5-7-17(22(31)30-19-4-2-3-18(11-19)23(24,25)26)10-16(14)8-6-15-9-20-21(27-12-15)29-13-28-20/h2-5,7,9-13H,1H3,(H,30,31)(H,27,28,29)
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n/an/a<1n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14948
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H20F3N5O2/c1-15-8-9-16(22(34)32-18-6-3-5-17(14-18)25(26,27)28)13-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
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n/an/a<1n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14949
PNG
(2-aminoquinazoline 5 | 3-(2-aminoquinazolin-6-yl)-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
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n/an/a<1n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14950
PNG
(3-(2-(2-Aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3...)
Show SMILES Cc1ccc(cc1C#Cc1cnc(N)nc1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F3N4O/c1-13-5-7-16(9-15(13)8-6-14-11-26-20(25)27-12-14)19(29)28-18-4-2-3-17(10-18)21(22,23)24/h2-5,7,9-12H,1H3,(H,28,29)(H2,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14966
PNG
(3-(2-(6-Aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(...)
Show SMILES Cc1ccc(cc1C#Cc1ccc(N)nc1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H16F3N3O/c1-14-5-8-17(11-16(14)9-6-15-7-10-20(26)27-13-15)21(29)28-19-4-2-3-18(12-19)22(23,24)25/h2-5,7-8,10-13H,1H3,(H2,26,27)(H,28,29)
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n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14970
PNG
(4-Methyl-3-(2-(quinoxalin-2-yl)ethynyl)-N-(3-(trif...)
Show SMILES Cc1ccc(cc1C#Cc1cnc2ccccc2n1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H16F3N3O/c1-16-9-10-18(24(32)31-20-6-4-5-19(14-20)25(26,27)28)13-17(16)11-12-21-15-29-22-7-2-3-8-23(22)30-21/h2-10,13-15H,1H3,(H,31,32)
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n/an/a 4n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26166
PNG
(2,4-dianilino pyrimidine, 23 | 3-({4-[(5-hydroxy-2...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C17H17N5O3S/c1-11-5-6-13(23)10-15(11)21-16-7-8-19-17(22-16)20-12-3-2-4-14(9-12)26(18,24)25/h2-10,23H,1H3,(H2,18,24,25)(H2,19,20,21,22)
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n/an/a 8.5n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26180
PNG
(2,4-dianilino pyrimidine, 37 | 3-({4-[(5-methyl-1H...)
Show SMILES Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(c2)C(N)=O)n1
Show InChI InChI=1S/C19H17N7O/c1-11-5-6-15-14(10-22-26-15)17(11)24-16-7-8-21-19(25-16)23-13-4-2-3-12(9-13)18(20)27/h2-10H,1H3,(H2,20,27)(H,22,26)(H2,21,23,24,25)
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n/an/a 12n/an/an/an/an/an/a



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26145
PNG
(2,4-dianilino pyrimidine, 2 | 3-({4-[(5-hydroxy-2-...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(c2)C(N)=O)n1
Show InChI InChI=1S/C18H17N5O2/c1-11-5-6-14(24)10-15(11)22-16-7-8-20-18(23-16)21-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
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n/an/a 13n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14951
PNG
(3-(2-(2-Aminopyrimidin-5-yl)ethynyl)-N-(3-(trifluo...)
Show SMILES Nc1ncc(cn1)C#Cc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H13F3N4O/c21-20(22,23)16-5-2-6-17(10-16)27-18(28)15-4-1-3-13(9-15)7-8-14-11-25-19(24)26-12-14/h1-6,9-12H,(H,27,28)(H2,24,25,26)
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n/an/a 19n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26186
PNG
(2,4-dianilino pyrimidine, 43 | 3-({4-[(5-methyl-1H...)
Show SMILES Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C18H17N7O2S/c1-11-5-6-15-14(10-21-25-15)17(11)23-16-7-8-20-18(24-16)22-12-3-2-4-13(9-12)28(19,26)27/h2-10H,1H3,(H,21,25)(H2,19,26,27)(H2,20,22,23,24)
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n/an/a 19n/an/an/an/an/an/a



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14957
PNG
(5-(2-(2-Aminopyrimidin-5-yl)ethynyl)-N-(2-((3-(dim...)
Show SMILES CN(C)CCCN(C)c1ccc(cc1NC(=O)c1cc(ccc1F)C#Cc1cnc(N)nc1)C(F)(F)F
Show InChI InChI=1S/C26H26F4N6O/c1-35(2)11-4-12-36(3)23-10-8-19(26(28,29)30)14-22(23)34-24(37)20-13-17(7-9-21(20)27)5-6-18-15-32-25(31)33-16-18/h7-10,13-16H,4,11-12H2,1-3H3,(H,34,37)(H2,31,32,33)
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n/an/a 21n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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n/an/a 31n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Lck in the presence of 50uM ATP

Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26185
PNG
(2,4-dianilino pyrimidine, 42 | 3-{[4-(1H-indazol-4...)
Show SMILES NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
Show InChI InChI=1S/C17H15N7O2S/c18-27(25,26)12-4-1-3-11(9-12)21-17-19-8-7-16(23-17)22-14-5-2-6-15-13(14)10-20-24-15/h1-10H,(H,20,24)(H2,18,25,26)(H2,19,21,22,23)
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n/an/a 33n/an/an/an/an/an/a



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM25116
PNG
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
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n/an/a 40n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Lck in the presence of 50uM ATP

Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26152
PNG
(2,4-dianilino pyrimidine, 9 | 3-({4-[(4-hydroxy-2-...)
Show SMILES Cc1cc(O)ccc1Nc1ccnc(Nc2cccc(c2)C(N)=O)n1
Show InChI InChI=1S/C18H17N5O2/c1-11-9-14(24)5-6-15(11)22-16-7-8-20-18(23-16)21-13-4-2-3-12(10-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
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n/an/a 40n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26149
PNG
(2,4-dianilino pyrimidine, 6 | 3-({4-[(2-bromo-5-hy...)
Show SMILES NC(=O)c1cccc(Nc2nccc(Nc3cc(O)ccc3Br)n2)c1
Show InChI InChI=1S/C17H14BrN5O2/c18-13-5-4-12(24)9-14(13)22-15-6-7-20-17(23-15)21-11-3-1-2-10(8-11)16(19)25/h1-9,24H,(H2,19,25)(H2,20,21,22,23)
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n/an/a 41n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14953
PNG
(3-(2-(2-Aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(2...)
Show SMILES Cc1ccc(cc1C#Cc1cnc(N)nc1)C(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O/c1-17-5-7-20(13-19(17)8-6-18-15-31-25(30)32-16-18)24(35)33-22-14-21(26(27,28)29)9-10-23(22)34-11-3-2-4-12-34/h5,7,9-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32)
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n/an/a 42n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26167
PNG
(2,4-dianilino pyrimidine, 24 | 3-({4-[(5-methoxy-2...)
Show SMILES COc1ccc(C)c(Nc2ccnc(Nc3cccc(c3)S(N)(=O)=O)n2)c1
Show InChI InChI=1S/C18H19N5O3S/c1-12-6-7-14(26-2)11-16(12)22-17-8-9-20-18(23-17)21-13-4-3-5-15(10-13)27(19,24)25/h3-11H,1-2H3,(H2,19,24,25)(H2,20,21,22,23)
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n/an/a 54n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451789
PNG
(US10710980, Example 21 | US10947218, Example 21)
Show SMILES Nc1ncc(cc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H](F)C1)-c1ccc(cc1)[C@@]12C[C@@H]1CN(C2)C1CCOCC1 |r|
Show InChI InChI=1S/C28H35FN4O3/c29-24-12-21(5-6-25(24)34)32-27(35)23-11-18(14-31-26(23)30)17-1-3-19(4-2-17)28-13-20(28)15-33(16-28)22-7-9-36-10-8-22/h1-4,11,14,20-22,24-25,34H,5-10,12-13,15-16H2,(H2,30,31)(H,32,35)/t20-,21-,24+,25-,28+/m1/s1
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n/an/a 55n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26182
PNG
(2,4-dianilino pyrimidine, 39 | 3-({4-[(7-methyl-1H...)
Show SMILES Cc1ccc(Nc2ccnc(Nc3cccc(c3)C(N)=O)n2)c2cn[nH]c12
Show InChI InChI=1S/C19H17N7O/c1-11-5-6-15(14-10-22-26-17(11)14)24-16-7-8-21-19(25-16)23-13-4-2-3-12(9-13)18(20)27/h2-10H,1H3,(H2,20,27)(H,22,26)(H2,21,23,24,25)
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n/an/a 55n/an/an/an/an/an/a



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451789
PNG
(US10710980, Example 21 | US10947218, Example 21)
Show SMILES Nc1ncc(cc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H](F)C1)-c1ccc(cc1)[C@@]12C[C@@H]1CN(C2)C1CCOCC1 |r|
Show InChI InChI=1S/C28H35FN4O3/c29-24-12-21(5-6-25(24)34)32-27(35)23-11-18(14-31-26(23)30)17-1-3-19(4-2-17)28-13-20(28)15-33(16-28)22-7-9-36-10-8-22/h1-4,11,14,20-22,24-25,34H,5-10,12-13,15-16H2,(H2,30,31)(H,32,35)/t20-,21-,24+,25-,28+/m1/s1
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n/an/a 55n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM25191
PNG
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1csc(C=O)n1
Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
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 20 -10.4 59n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM25191
PNG
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1csc(C=O)n1
Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
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n/an/a 59n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck [245-498]


(Homo sapiens (Human))		BDBM14952
PNG
(5-(2-(2-Aminopyrimidin-5-yl)ethynyl)-2-fluoro-N-(3...)
Show SMILES Nc1ncc(cn1)C#Cc1ccc(F)c(c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H12F4N4O/c21-17-7-6-12(4-5-13-10-26-19(25)27-11-13)8-16(17)18(29)28-15-3-1-2-14(9-15)20(22,23)24/h1-3,6-11H,(H,28,29)(H2,25,26,27)
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n/an/a 65n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...

J Med Chem 50: 627-40 (2007)


Article DOI: 10.1021/jm061112p
BindingDB Entry DOI: 10.7270/Q2R49P1Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM13242
PNG
(2-[(butylcarbamoyl)amino]-4-methyl-N-(2,4,6-trimet...)
Show SMILES CCCCNC(=O)Nc1nc(C)c(s1)C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1S/C19H26N4O2S/c1-6-7-8-20-18(25)23-19-21-14(5)16(26-19)17(24)22-15-12(3)9-11(2)10-13(15)4/h9-10H,6-8H2,1-5H3,(H,22,24)(H2,20,21,23,25)
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...

J Med Chem 49: 6819-32 (2006)


Article DOI: 10.1021/jm060727j
BindingDB Entry DOI: 10.7270/Q2QN6501
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM13242
PNG
(2-[(butylcarbamoyl)amino]-4-methyl-N-(2,4,6-trimet...)
Show SMILES CCCCNC(=O)Nc1nc(C)c(s1)C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1S/C19H26N4O2S/c1-6-7-8-20-18(25)23-19-21-14(5)16(26-19)17(24)22-15-12(3)9-11(2)10-13(15)4/h9-10H,6-8H2,1-5H3,(H,22,24)(H2,20,21,23,25)
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of murine Lck kinase.

Bioorg Med Chem Lett 13: 4007-10 (2003)


BindingDB Entry DOI: 10.7270/Q2CC103J
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26147
PNG
(2,4-dianilino pyrimidine, 4 | 3-({4-[(3-hydroxy-5-...)
Show SMILES Cc1cc(O)cc(Nc2ccnc(Nc3cccc(c3)C(N)=O)n2)c1
Show InChI InChI=1S/C18H17N5O2/c1-11-7-14(10-15(24)8-11)21-16-5-6-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
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n/an/a 73n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451769
PNG
(US10710980, Example 1 | US10947218, Example 1)
Show SMILES CS(=O)(=O)N1CCC(CC1)N1C[C@H]2C[C@]2(C1)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:14.18,32.36,wD:12.13,35.40,(7.28,-6.06,;8.77,-5.66,;8.77,-7.2,;10.26,-5.27,;8.14,-4.26,;6.61,-4.1,;5.99,-2.69,;6.89,-1.44,;8.42,-1.6,;9.05,-3.01,;6.27,-.04,;7.04,1.3,;6,2.44,;4.76,3.35,;4.6,1.81,;4.76,.28,;3.26,2.58,;1.93,1.81,;.6,2.58,;.6,4.12,;1.93,4.89,;3.26,4.12,;-.74,4.89,;-.74,6.43,;-2.07,7.2,;-3.4,6.43,;-4.74,7.2,;-3.4,4.89,;-2.07,4.12,;-4.74,4.12,;-6.07,4.89,;-4.74,2.58,;-6.07,1.81,;-6.21,.28,;-7.6,-.37,;-8.86,.51,;-10.26,-.14,;-8.73,2.05,;-7.33,2.7,)|
Show InChI InChI=1S/C29H39N5O4S/c1-39(37,38)34-12-10-24(11-13-34)33-17-22-15-29(22,18-33)21-4-2-19(3-5-21)20-14-26(27(30)31-16-20)28(36)32-23-6-8-25(35)9-7-23/h2-5,14,16,22-25,35H,6-13,15,17-18H2,1H3,(H2,30,31)(H,32,36)/t22-,23-,25-,29+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451769
PNG
(US10710980, Example 1 | US10947218, Example 1)
Show SMILES CS(=O)(=O)N1CCC(CC1)N1C[C@H]2C[C@]2(C1)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:14.18,32.36,wD:12.13,35.40,(7.28,-6.06,;8.77,-5.66,;8.77,-7.2,;10.26,-5.27,;8.14,-4.26,;6.61,-4.1,;5.99,-2.69,;6.89,-1.44,;8.42,-1.6,;9.05,-3.01,;6.27,-.04,;7.04,1.3,;6,2.44,;4.76,3.35,;4.6,1.81,;4.76,.28,;3.26,2.58,;1.93,1.81,;.6,2.58,;.6,4.12,;1.93,4.89,;3.26,4.12,;-.74,4.89,;-.74,6.43,;-2.07,7.2,;-3.4,6.43,;-4.74,7.2,;-3.4,4.89,;-2.07,4.12,;-4.74,4.12,;-6.07,4.89,;-4.74,2.58,;-6.07,1.81,;-6.21,.28,;-7.6,-.37,;-8.86,.51,;-10.26,-.14,;-8.73,2.05,;-7.33,2.7,)|
Show InChI InChI=1S/C29H39N5O4S/c1-39(37,38)34-12-10-24(11-13-34)33-17-22-15-29(22,18-33)21-4-2-19(3-5-21)20-14-26(27(30)31-16-20)28(36)32-23-6-8-25(35)9-7-23/h2-5,14,16,22-25,35H,6-13,15,17-18H2,1H3,(H2,30,31)(H,32,36)/t22-,23-,25-,29+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451773
PNG
(US10710980, Example 5 | US10947218, Example 5)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@]12C[C@H]1CN(CCCN1CCOCC1)C2 |r,wU:25.27,10.10,wD:23.25,13.14,(-6.62,4.32,;-5.28,3.55,;-3.95,4.32,;-2.61,3.55,;-2.61,2.01,;-3.95,1.24,;-5.28,2.01,;-6.62,1.24,;-7.95,2.01,;-6.62,-.3,;-7.95,-1.07,;-8.08,-2.6,;-9.48,-3.25,;-10.74,-2.37,;-11.94,-3.02,;-10.61,-.83,;-9.21,-.18,;-1.28,1.24,;-1.28,-.3,;.05,-1.07,;1.39,-.3,;1.39,1.24,;.05,2.01,;2.72,-1.07,;2.88,.47,;4.13,-.44,;5.16,-1.58,;4.39,-2.92,;5.01,-4.32,;6.55,-4.32,;7.32,-2.99,;8.86,-2.99,;9.63,-4.32,;11.17,-4.32,;11.94,-2.99,;11.17,-1.66,;9.63,-1.66,;2.88,-2.6,)|
Show InChI InChI=1S/C30H41N5O3/c31-28-27(29(37)33-25-6-8-26(36)9-7-25)16-22(18-32-28)21-2-4-23(5-3-21)30-17-24(30)19-35(20-30)11-1-10-34-12-14-38-15-13-34/h2-5,16,18,24-26,36H,1,6-15,17,19-20H2,(H2,31,32)(H,33,37)/t24-,25-,26-,30+/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451773
PNG
(US10710980, Example 5 | US10947218, Example 5)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@]12C[C@H]1CN(CCCN1CCOCC1)C2 |r,wU:25.27,10.10,wD:23.25,13.14,(-6.62,4.32,;-5.28,3.55,;-3.95,4.32,;-2.61,3.55,;-2.61,2.01,;-3.95,1.24,;-5.28,2.01,;-6.62,1.24,;-7.95,2.01,;-6.62,-.3,;-7.95,-1.07,;-8.08,-2.6,;-9.48,-3.25,;-10.74,-2.37,;-11.94,-3.02,;-10.61,-.83,;-9.21,-.18,;-1.28,1.24,;-1.28,-.3,;.05,-1.07,;1.39,-.3,;1.39,1.24,;.05,2.01,;2.72,-1.07,;2.88,.47,;4.13,-.44,;5.16,-1.58,;4.39,-2.92,;5.01,-4.32,;6.55,-4.32,;7.32,-2.99,;8.86,-2.99,;9.63,-4.32,;11.17,-4.32,;11.94,-2.99,;11.17,-1.66,;9.63,-1.66,;2.88,-2.6,)|
Show InChI InChI=1S/C30H41N5O3/c31-28-27(29(37)33-25-6-8-26(36)9-7-25)16-22(18-32-28)21-2-4-23(5-3-21)30-17-24(30)19-35(20-30)11-1-10-34-12-14-38-15-13-34/h2-5,16,18,24-26,36H,1,6-15,17,19-20H2,(H2,31,32)(H,33,37)/t24-,25-,26-,30+/m0/s1
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n/an/a 81n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26156
PNG
(2,4-dianilino pyrimidine, 13 | 3-({4-[(5-methoxy-2...)
Show SMILES COc1ccc(C)c(Nc2ccnc(Nc3cccc(c3)C(N)=O)n2)c1
Show InChI InChI=1S/C19H19N5O2/c1-12-6-7-15(26-2)11-16(12)23-17-8-9-21-19(24-17)22-14-5-3-4-13(10-14)18(20)25/h3-11H,1-2H3,(H2,20,25)(H2,21,22,23,24)
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n/an/a 86n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451778
PNG
(US10710980, Example 10 | US10947218, Example 10)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@@]12C[C@@H]1CN(CCN1CCOCC1)C2 |r,wU:23.25,10.10,wD:25.27,13.14,(-5.42,6.3,;-4.09,5.53,;-2.75,6.3,;-1.42,5.53,;-1.42,3.99,;-2.75,3.22,;-4.09,3.99,;-5.42,3.22,;-6.76,3.99,;-5.42,1.68,;-6.76,.91,;-6.89,-.63,;-8.29,-1.28,;-9.55,-.39,;-10.75,-1.04,;-9.41,1.14,;-8.02,1.79,;-.09,3.22,;-.09,1.68,;1.25,.91,;2.58,1.68,;2.58,3.22,;1.25,3.99,;3.91,.91,;4.07,2.44,;5.32,1.53,;6.35,.39,;5.58,-.94,;6.21,-2.35,;7.74,-2.34,;8.44,-3.63,;7.67,-4.96,;8.44,-6.3,;9.98,-6.3,;10.75,-4.96,;9.98,-3.63,;4.07,-.62,)|
Show InChI InChI=1S/C29H39N5O3/c30-27-26(28(36)32-24-5-7-25(35)8-6-24)15-21(17-31-27)20-1-3-22(4-2-20)29-16-23(29)18-34(19-29)10-9-33-11-13-37-14-12-33/h1-4,15,17,23-25,35H,5-14,16,18-19H2,(H2,30,31)(H,32,36)/t23-,24-,25-,29+/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26151
PNG
(2,4-dianilino pyrimidine, 8 | 3-({4-[(2-methylphen...)
Show SMILES Cc1ccccc1Nc1ccnc(Nc2cccc(c2)C(N)=O)n1
Show InChI InChI=1S/C18H17N5O/c1-12-5-2-3-8-15(12)22-16-9-10-20-18(23-16)21-14-7-4-6-13(11-14)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
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n/an/a 89n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451778
PNG
(US10710980, Example 10 | US10947218, Example 10)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@@]12C[C@@H]1CN(CCN1CCOCC1)C2 |r,wU:23.25,10.10,wD:25.27,13.14,(-5.42,6.3,;-4.09,5.53,;-2.75,6.3,;-1.42,5.53,;-1.42,3.99,;-2.75,3.22,;-4.09,3.99,;-5.42,3.22,;-6.76,3.99,;-5.42,1.68,;-6.76,.91,;-6.89,-.63,;-8.29,-1.28,;-9.55,-.39,;-10.75,-1.04,;-9.41,1.14,;-8.02,1.79,;-.09,3.22,;-.09,1.68,;1.25,.91,;2.58,1.68,;2.58,3.22,;1.25,3.99,;3.91,.91,;4.07,2.44,;5.32,1.53,;6.35,.39,;5.58,-.94,;6.21,-2.35,;7.74,-2.34,;8.44,-3.63,;7.67,-4.96,;8.44,-6.3,;9.98,-6.3,;10.75,-4.96,;9.98,-3.63,;4.07,-.62,)|
Show InChI InChI=1S/C29H39N5O3/c30-27-26(28(36)32-24-5-7-25(35)8-6-24)15-21(17-31-27)20-1-3-22(4-2-20)29-16-23(29)18-34(19-29)10-9-33-11-13-37-14-12-33/h1-4,15,17,23-25,35H,5-14,16,18-19H2,(H2,30,31)(H,32,36)/t23-,24-,25-,29+/m1/s1
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n/an/a 89n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM13241
PNG
(4-methyl-2-[(phenylcarbamoyl)amino]-N-(2,4,6-trime...)
Show SMILES Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1S/C21H22N4O2S/c1-12-10-13(2)17(14(3)11-12)24-19(26)18-15(4)22-21(28-18)25-20(27)23-16-8-6-5-7-9-16/h5-11H,1-4H3,(H,24,26)(H2,22,23,25,27)
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n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...

J Med Chem 49: 6819-32 (2006)


Article DOI: 10.1021/jm060727j
BindingDB Entry DOI: 10.7270/Q2QN6501
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451770
PNG
(US10710980, Example 2 | US10947218, Example 2)
Show SMILES CC(C)N1C[C@H]2C[C@]2(C1)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:7.10,25.28,wD:5.5,28.32,(6.7,-4.95,;7.61,-3.7,;9.14,-3.86,;6.98,-2.29,;7.75,-.96,;6.72,.18,;5.48,1.09,;5.31,-.44,;5.48,-1.97,;3.98,.33,;2.65,-.44,;1.31,.33,;1.31,1.87,;2.65,2.64,;3.98,1.87,;-.02,2.64,;-.02,4.18,;-1.35,4.95,;-2.69,4.18,;-4.02,4.95,;-2.69,2.64,;-1.35,1.87,;-4.02,1.87,;-5.36,2.64,;-4.02,.33,;-5.36,-.44,;-5.22,-1.98,;-6.48,-2.86,;-7.88,-2.21,;-9.14,-3.09,;-8.01,-.68,;-6.75,.21,)|
Show InChI InChI=1S/C26H34N4O2/c1-16(2)30-14-20-12-26(20,15-30)19-5-3-17(4-6-19)18-11-23(24(27)28-13-18)25(32)29-21-7-9-22(31)10-8-21/h3-6,11,13,16,20-22,31H,7-10,12,14-15H2,1-2H3,(H2,27,28)(H,29,32)/t20-,21-,22-,26+/m1/s1
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n/an/a 93n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451770
PNG
(US10710980, Example 2 | US10947218, Example 2)
Show SMILES CC(C)N1C[C@H]2C[C@]2(C1)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:7.10,25.28,wD:5.5,28.32,(6.7,-4.95,;7.61,-3.7,;9.14,-3.86,;6.98,-2.29,;7.75,-.96,;6.72,.18,;5.48,1.09,;5.31,-.44,;5.48,-1.97,;3.98,.33,;2.65,-.44,;1.31,.33,;1.31,1.87,;2.65,2.64,;3.98,1.87,;-.02,2.64,;-.02,4.18,;-1.35,4.95,;-2.69,4.18,;-4.02,4.95,;-2.69,2.64,;-1.35,1.87,;-4.02,1.87,;-5.36,2.64,;-4.02,.33,;-5.36,-.44,;-5.22,-1.98,;-6.48,-2.86,;-7.88,-2.21,;-9.14,-3.09,;-8.01,-.68,;-6.75,.21,)|
Show InChI InChI=1S/C26H34N4O2/c1-16(2)30-14-20-12-26(20,15-30)19-5-3-17(4-6-19)18-11-23(24(27)28-13-18)25(32)29-21-7-9-22(31)10-8-21/h3-6,11,13,16,20-22,31H,7-10,12,14-15H2,1-2H3,(H2,27,28)(H,29,32)/t20-,21-,22-,26+/m1/s1
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n/an/a 93n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26157
PNG
(2,4-dianilino pyrimidine, 14 | 3-({4-[(5-amino-2-m...)
Show SMILES Cc1ccc(N)cc1Nc1ccnc(Nc2cccc(c2)C(N)=O)n1
Show InChI InChI=1S/C18H18N6O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,19H2,1H3,(H2,20,25)(H2,21,22,23,24)
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n/an/a 97n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM13244
PNG
(2-[(benzylcarbamoyl)amino]-4-methyl-N-(2,4,6-trime...)
Show SMILES Cc1nc(NC(=O)NCc2ccccc2)sc1C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1S/C22H24N4O2S/c1-13-10-14(2)18(15(3)11-13)25-20(27)19-16(4)24-22(29-19)26-21(28)23-12-17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,25,27)(H2,23,24,26,28)
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n/an/a 100n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...

J Med Chem 49: 6819-32 (2006)


Article DOI: 10.1021/jm060727j
BindingDB Entry DOI: 10.7270/Q2QN6501
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451805
PNG
(US10710980, Example 37 | US10947218, Example 37)
Show SMILES CC#CCN1C[C@@H]2C[C@@]2(C1)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:6.6,26.29,wD:8.11,29.33,(11.1,-4.32,;9.56,-4.32,;8.02,-4.32,;6.48,-4.32,;5.85,-2.92,;6.62,-1.58,;5.59,-.44,;4.35,.47,;4.19,-1.07,;4.35,-2.6,;2.85,-.3,;1.52,-1.07,;.18,-.3,;.18,1.24,;1.52,2.01,;2.85,1.24,;-1.15,2.01,;-1.15,3.55,;-2.48,4.32,;-3.82,3.55,;-5.15,4.32,;-3.82,2.01,;-2.48,1.24,;-5.15,1.24,;-6.48,2.01,;-5.15,-.3,;-6.64,-.69,;-7.04,-2.18,;-8.52,-2.58,;-9.61,-1.49,;-11.1,-1.89,;-9.21,-0,;-7.73,.39,)|
Show InChI InChI=1S/C27H32N4O2/c1-2-3-12-31-16-21-14-27(21,17-31)20-6-4-18(5-7-20)19-13-24(25(28)29-15-19)26(33)30-22-8-10-23(32)11-9-22/h4-7,13,15,21-23,32H,8-12,14,16-17H2,1H3,(H2,28,29)(H,30,33)/t21-,22-,23-,27+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451805
PNG
(US10710980, Example 37 | US10947218, Example 37)
Show SMILES CC#CCN1C[C@@H]2C[C@@]2(C1)c1ccc(cc1)-c1cnc(N)c(c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:6.6,26.29,wD:8.11,29.33,(11.1,-4.32,;9.56,-4.32,;8.02,-4.32,;6.48,-4.32,;5.85,-2.92,;6.62,-1.58,;5.59,-.44,;4.35,.47,;4.19,-1.07,;4.35,-2.6,;2.85,-.3,;1.52,-1.07,;.18,-.3,;.18,1.24,;1.52,2.01,;2.85,1.24,;-1.15,2.01,;-1.15,3.55,;-2.48,4.32,;-3.82,3.55,;-5.15,4.32,;-3.82,2.01,;-2.48,1.24,;-5.15,1.24,;-6.48,2.01,;-5.15,-.3,;-6.64,-.69,;-7.04,-2.18,;-8.52,-2.58,;-9.61,-1.49,;-11.1,-1.89,;-9.21,-0,;-7.73,.39,)|
Show InChI InChI=1S/C27H32N4O2/c1-2-3-12-31-16-21-14-27(21,17-31)20-6-4-18(5-7-20)19-13-24(25(28)29-15-19)26(33)30-22-8-10-23(32)11-9-22/h4-7,13,15,21-23,32H,8-12,14,16-17H2,1H3,(H2,28,29)(H,30,33)/t21-,22-,23-,27+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26153
PNG
(2,4-dianilino pyrimidine, 10 | 3-({4-[(2-hydroxy-6...)
Show SMILES Cc1cccc(O)c1Nc1ccnc(Nc2cccc(c2)C(N)=O)n1
Show InChI InChI=1S/C18H17N5O2/c1-11-4-2-7-14(24)16(11)22-15-8-9-20-18(23-15)21-13-6-3-5-12(10-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
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n/an/a 100n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase LCK


(Mus musculus)		BDBM26179
PNG
(2,4-dianilino pyrimidine, 36 | 3-{[4-(1H-indazol-4...)
Show SMILES NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
Show InChI InChI=1S/C18H15N7O/c19-17(26)11-3-1-4-12(9-11)22-18-20-8-7-16(24-18)23-14-5-2-6-15-13(14)10-21-25-15/h1-10H,(H2,19,26)(H,21,25)(H2,20,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...

Bioorg Med Chem Lett 17: 4363-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.029
BindingDB Entry DOI: 10.7270/Q21R6NTD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451787
PNG
(US10710980, Example 19 | US10947218, Example 19)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@@]12C[C@@H]1CN(C2)C1CCOCC1 |r,wU:23.25,10.10,wD:25.27,13.14,(-3.92,5.73,;-2.58,4.96,;-1.25,5.73,;.08,4.96,;.08,3.42,;-1.25,2.65,;-2.58,3.42,;-3.92,2.65,;-5.25,3.42,;-3.92,1.11,;-5.41,.71,;-5.8,-.77,;-7.29,-1.17,;-8.38,-.08,;-9.87,-.48,;-7.98,1.4,;-6.5,1.8,;1.42,2.65,;1.42,1.11,;2.75,.34,;4.08,1.11,;4.08,2.65,;2.75,3.42,;5.42,.34,;5.58,1.87,;6.82,.97,;7.85,-.18,;7.08,-1.51,;5.58,-1.19,;7.71,-2.92,;6.81,-4.16,;7.43,-5.57,;8.96,-5.73,;9.87,-4.49,;9.24,-3.08,)|
Show InChI InChI=1S/C28H36N4O3/c29-26-25(27(34)31-22-5-7-24(33)8-6-22)13-19(15-30-26)18-1-3-20(4-2-18)28-14-21(28)16-32(17-28)23-9-11-35-12-10-23/h1-4,13,15,21-24,33H,5-12,14,16-17H2,(H2,29,30)(H,31,34)/t21-,22-,24-,28+/m1/s1
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n/an/a 105n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451787
PNG
(US10710980, Example 19 | US10947218, Example 19)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@@]12C[C@@H]1CN(C2)C1CCOCC1 |r,wU:23.25,10.10,wD:25.27,13.14,(-3.92,5.73,;-2.58,4.96,;-1.25,5.73,;.08,4.96,;.08,3.42,;-1.25,2.65,;-2.58,3.42,;-3.92,2.65,;-5.25,3.42,;-3.92,1.11,;-5.41,.71,;-5.8,-.77,;-7.29,-1.17,;-8.38,-.08,;-9.87,-.48,;-7.98,1.4,;-6.5,1.8,;1.42,2.65,;1.42,1.11,;2.75,.34,;4.08,1.11,;4.08,2.65,;2.75,3.42,;5.42,.34,;5.58,1.87,;6.82,.97,;7.85,-.18,;7.08,-1.51,;5.58,-1.19,;7.71,-2.92,;6.81,-4.16,;7.43,-5.57,;8.96,-5.73,;9.87,-4.49,;9.24,-3.08,)|
Show InChI InChI=1S/C28H36N4O3/c29-26-25(27(34)31-22-5-7-24(33)8-6-22)13-19(15-30-26)18-1-3-20(4-2-18)28-14-21(28)16-32(17-28)23-9-11-35-12-10-23/h1-4,13,15,21-24,33H,5-12,14,16-17H2,(H2,29,30)(H,31,34)/t21-,22-,24-,28+/m1/s1
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n/an/a 105n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451785
PNG
(US10710980, Example 17 | US10947218, Example 17)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@]12C[C@H]1CN(CCC(F)(F)F)C2 |r,wU:25.27,10.10,wD:23.25,13.14,(-4.76,5.73,;-3.43,4.96,;-2.1,5.73,;-.76,4.96,;-.76,3.42,;-2.1,2.65,;-3.43,3.42,;-4.76,2.65,;-6.1,3.42,;-4.76,1.11,;-6.25,.72,;-6.65,-.77,;-8.14,-1.17,;-9.23,-.08,;-10.72,-.48,;-8.83,1.41,;-7.34,1.81,;.57,2.65,;.57,1.11,;1.9,.34,;3.24,1.11,;3.24,2.65,;1.9,3.42,;4.57,.34,;4.73,1.88,;5.98,.97,;7.01,-.17,;6.24,-1.51,;6.86,-2.91,;8.41,-2.91,;9.18,-4.25,;10.72,-4.25,;8.41,-5.58,;9.57,-5.73,;4.73,-1.19,)|
Show InChI InChI=1S/C26H31F3N4O2/c27-26(28,29)9-10-33-14-19-12-25(19,15-33)18-3-1-16(2-4-18)17-11-22(23(30)31-13-17)24(35)32-20-5-7-21(34)8-6-20/h1-4,11,13,19-21,34H,5-10,12,14-15H2,(H2,30,31)(H,32,35)/t19-,20-,21-,25+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for wild-type ALK2 (aa172-499), ALK2 FOP mutant (aa172-499 R20...

US Patent US10947218 (2021)


BindingDB Entry DOI: 10.7270/Q24F1TVV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3 [166-493]


(Homo sapiens (Human))		BDBM451785
PNG
(US10710980, Example 17 | US10947218, Example 17)
Show SMILES Nc1ncc(cc1C(=O)N[C@H]1CC[C@H](O)CC1)-c1ccc(cc1)[C@]12C[C@H]1CN(CCC(F)(F)F)C2 |r,wU:25.27,10.10,wD:23.25,13.14,(-4.76,5.73,;-3.43,4.96,;-2.1,5.73,;-.76,4.96,;-.76,3.42,;-2.1,2.65,;-3.43,3.42,;-4.76,2.65,;-6.1,3.42,;-4.76,1.11,;-6.25,.72,;-6.65,-.77,;-8.14,-1.17,;-9.23,-.08,;-10.72,-.48,;-8.83,1.41,;-7.34,1.81,;.57,2.65,;.57,1.11,;1.9,.34,;3.24,1.11,;3.24,2.65,;1.9,3.42,;4.57,.34,;4.73,1.88,;5.98,.97,;7.01,-.17,;6.24,-1.51,;6.86,-2.91,;8.41,-2.91,;9.18,-4.25,;10.72,-4.25,;8.41,-5.58,;9.57,-5.73,;4.73,-1.19,)|
Show InChI InChI=1S/C26H31F3N4O2/c27-26(28,29)9-10-33-14-19-12-25(19,15-33)18-3-1-16(2-4-18)17-11-22(23(30)31-13-17)24(35)32-20-5-7-21(34)8-6-20/h1-4,11,13,19-21,34H,5-10,12,14-15H2,(H2,30,31)(H,32,35)/t19-,20-,21-,25+/m0/s1
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Novartis AG

US Patent


Assay Description
In the applied method, this separation takes place inside a chip that contains a complex capillary system for simultaneous analysis of 12 samples (“1...

US Patent US10710980 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V81
More data for this
Ligand-Target Pair
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