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Compile Data Set for Download or QSAR

Found 190 hits Enz. Inhib. hit(s) with all data for entry = 233   
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
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244193
PNG
(US9546173, cmpd 126 | n-(3,4-dichlorobenzyl)-5,5-d...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N5O2/c1-21(2)15-11-24-19(26-14-5-7-30-8-6-14)27-18(15)12-28(21)20(29)25-10-13-3-4-16(22)17(23)9-13/h3-4,9,11,14H,5-8,10,12H2,1-2H3,(H,25,29)(H,24,26,27)
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n/an/a 1n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244250
PNG
(US9546173, cmpd 170 | n-((r)-1-(3-chlorophenyl)eth...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1C)c1cccc(Cl)c1
Show InChI InChI=1S/C21H26ClN5O2/c1-13(15-4-3-5-16(22)10-15)24-21(28)27-12-19-18(14(27)2)11-23-20(26-19)25-17-6-8-29-9-7-17/h3-5,10-11,13-14,17H,6-9,12H2,1-2H3,(H,24,28)(H,23,25,26)/t13-,14?/m1/s1
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n/an/a 1.54n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244182
PNG
((r)-n-(1-(3-fluoro-5-(methylsulfonyl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cc(F)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H30FN5O4S/c1-14(15-9-16(24)11-18(10-15)34(4,31)32)26-22(30)29-13-20-19(23(29,2)3)12-25-21(28-20)27-17-5-7-33-8-6-17/h9-12,14,17H,5-8,13H2,1-4H3,(H,26,30)(H,25,27,28)/t14-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243225
PNG
((r)-n-(1-(3-chlorophenyl)ethyl)-5,5-dimethyl-2-((t...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cccc(Cl)c1
Show InChI InChI=1S/C22H28ClN5O2/c1-14(15-5-4-6-16(23)11-15)25-21(29)28-13-19-18(22(28,2)3)12-24-20(27-19)26-17-7-9-30-10-8-17/h4-6,11-12,14,17H,7-10,13H2,1-3H3,(H,25,29)(H,24,26,27)/t14-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243205
PNG
((s)-n-(1-(3-chlorophenyl)-2-hydroxyethyl)-5,5-dime...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C22H28ClN5O3/c1-22(2)17-11-24-20(25-16-6-8-31-9-7-16)26-18(17)12-28(22)21(30)27-19(13-29)14-4-3-5-15(23)10-14/h3-5,10-11,16,19,29H,6-9,12-13H2,1-2H3,(H,27,30)(H,24,25,26)/t19-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243224
PNG
(US9546173, cmpd 21 | n-(3-chlorobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H26ClN5O2/c1-21(2)17-12-23-19(25-16-6-8-29-9-7-16)26-18(17)13-27(21)20(28)24-11-14-4-3-5-15(22)10-14/h3-5,10,12,16H,6-9,11,13H2,1-2H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244176
PNG
(US9546173, cmpd 109 | n-(3-chloro-5-(methylsulfony...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cc(Cl)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H28ClN5O4S/c1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31/h8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244191
PNG
(US9546173, cmpd 124 | n-(4-chloro-3-fluorobenzyl)-...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(Cl)c(F)c1
Show InChI InChI=1S/C21H25ClFN5O2/c1-21(2)15-11-24-19(26-14-5-7-30-8-6-14)27-18(15)12-28(21)20(29)25-10-13-3-4-16(22)17(23)9-13/h3-4,9,11,14H,5-8,10,12H2,1-2H3,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244184
PNG
((s)-n-(2-hydroxy-1-(3-(methylsulfonyl)phenyl)ethyl...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@H](CO)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H31N5O5S/c1-23(2)18-12-24-21(25-16-7-9-33-10-8-16)26-19(18)13-28(23)22(30)27-20(14-29)15-5-4-6-17(11-15)34(3,31)32/h4-6,11-12,16,20,29H,7-10,13-14H2,1-3H3,(H,27,30)(H,24,25,26)/t20-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244190
PNG
(US9546173, cmpd 123 | n-(4-bromobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(Br)cc1
Show InChI InChI=1S/C21H26BrN5O2/c1-21(2)17-12-23-19(25-16-7-9-29-10-8-16)26-18(17)13-27(21)20(28)24-11-14-3-5-15(22)6-4-14/h3-6,12,16H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243216
PNG
(US9546173, cmpd 13 | n-(3-chloro-5-fluorobenzyl)-5...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cc(F)cc(Cl)c1
Show InChI InChI=1S/C21H25ClFN5O2/c1-21(2)17-11-24-19(26-16-3-5-30-6-4-16)27-18(17)12-28(21)20(29)25-10-13-7-14(22)9-15(23)8-13/h7-9,11,16H,3-6,10,12H2,1-2H3,(H,25,29)(H,24,26,27)
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n/an/a 8n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244195
PNG
((s)-n-(1-(3-fluorophenyl)-2-hydroxyethyl)-5,5-dime...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@H](CO)c1cccc(F)c1
Show InChI InChI=1S/C22H28FN5O3/c1-22(2)17-11-24-20(25-16-6-8-31-9-7-16)26-18(17)12-28(22)21(30)27-19(13-29)14-4-3-5-15(23)10-14/h3-5,10-11,16,19,29H,6-9,12-13H2,1-2H3,(H,27,30)(H,24,25,26)/t19-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244198
PNG
((r)-5,5-dimethyl-n-(1-(3-(methylsulfonyl)phenyl)et...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H31N5O4S/c1-15(16-6-5-7-18(12-16)33(4,30)31)25-22(29)28-14-20-19(23(28,2)3)13-24-21(27-20)26-17-8-10-32-11-9-17/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,25,29)(H,24,26,27)/t15-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244188
PNG
(5,5-dimethyl-2-((tetrahydro-2h-pyran-4-yl)amino)-n...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)17-12-26-19(28-16-7-9-32-10-8-16)29-18(17)13-30(21)20(31)27-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,12,16H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243231
PNG
(US9546173, cmpd 28 | n-(4-chlorobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C21H26ClN5O2/c1-21(2)17-12-23-19(25-16-7-9-29-10-8-16)26-18(17)13-27(21)20(28)24-11-14-3-5-15(22)6-4-14/h3-6,12,16H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244161
PNG
(US9546173, cmpd 88 | n-(3-carbamoylbenzyl)-5,5-dim...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cccc(c1)C(N)=O
Show InChI InChI=1S/C22H28N6O3/c1-22(2)17-12-24-20(26-16-6-8-31-9-7-16)27-18(17)13-28(22)21(30)25-11-14-4-3-5-15(10-14)19(23)29/h3-5,10,12,16H,6-9,11,13H2,1-2H3,(H2,23,29)(H,25,30)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244200
PNG
(5,5-dimethyl-n-(4-phenoxybenzyl)-2-((tetrahydro-2h...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H31N5O3/c1-27(2)23-17-28-25(30-20-12-14-34-15-13-20)31-24(23)18-32(27)26(33)29-16-19-8-10-22(11-9-19)35-21-6-4-3-5-7-21/h3-11,17,20H,12-16,18H2,1-2H3,(H,29,33)(H,28,30,31)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244199
PNG
(5,5-dimethyl-2-((tetrahydro-2h-pyran-4-yl)amino)-n...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C22H26F3N5O2S/c1-21(2)17-12-26-19(28-15-7-9-32-10-8-15)29-18(17)13-30(21)20(31)27-11-14-3-5-16(6-4-14)33-22(23,24)25/h3-6,12,15H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244167
PNG
(US9546173, cmpd 99 | n-(1-(2-fluorobenzyl)-1h-pyra...)
Show SMILES Fc1ccccc1Cn1cc(NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C22CCC2)cn1
Show InChI InChI=1S/C25H28FN7O2/c26-21-5-2-1-4-17(21)14-32-15-19(12-28-32)30-24(34)33-16-22-20(25(33)8-3-9-25)13-27-23(31-22)29-18-6-10-35-11-7-18/h1-2,4-5,12-13,15,18H,3,6-11,14,16H2,(H,30,34)(H,27,29,31)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243244
PNG
((r)-n-(1-((2-fluorophenyl)sulfonyl)piperidin-3-yl)...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@@H]1CCCN(C1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C25H33FN6O4S/c1-25(2)19-14-27-23(28-17-9-12-36-13-10-17)30-21(19)16-32(25)24(33)29-18-6-5-11-31(15-18)37(34,35)22-8-4-3-7-20(22)26/h3-4,7-8,14,17-18H,5-6,9-13,15-16H2,1-2H3,(H,29,33)(H,27,28,30)/t18-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244004
PNG
((s)-n-(2-hydroxy-1-phenylethyl)-2'-((tetrahydr...)
Show SMILES OC[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C11CCC1)c1ccccc1
Show InChI InChI=1S/C23H29N5O3/c29-15-20(16-5-2-1-3-6-16)27-22(30)28-14-19-18(23(28)9-4-10-23)13-24-21(26-19)25-17-7-11-31-12-8-17/h1-3,5-6,13,17,20,29H,4,7-12,14-15H2,(H,27,30)(H,24,25,26)/t20-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244207
PNG
((r)-n-(1-(2-fluorobenzyl)pyrrolidin-3-yl)-5,5-dime...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@@H]1CCN(Cc2ccccc2F)C1
Show InChI InChI=1S/C25H33FN6O2/c1-25(2)20-13-27-23(28-18-8-11-34-12-9-18)30-22(20)16-32(25)24(33)29-19-7-10-31(15-19)14-17-5-3-4-6-21(17)26/h3-6,13,18-19H,7-12,14-16H2,1-2H3,(H,29,33)(H,27,28,30)/t19-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243235
PNG
((s)-n-(2-amino-1-phenylethyl)-5,5-dimethyl-2-((tet...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@H](CN)c1ccccc1
Show InChI InChI=1S/C22H30N6O2/c1-22(2)17-13-24-20(25-16-8-10-30-11-9-16)26-19(17)14-28(22)21(29)27-18(12-23)15-6-4-3-5-7-15/h3-7,13,16,18H,8-12,14,23H2,1-2H3,(H,27,29)(H,24,25,26)/t18-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243204
PNG
((s)-n-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-2-((t...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C22H29N5O3/c1-22(2)17-12-23-20(24-16-8-10-30-11-9-16)25-18(17)13-27(22)21(29)26-19(14-28)15-6-4-3-5-7-15/h3-7,12,16,19,28H,8-11,13-14H2,1-2H3,(H,26,29)(H,23,24,25)/t19-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243226
PNG
((r)-5,5-dimethyl-n-(1-phenylethyl)-2-((tetrahydro-...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1ccccc1
Show InChI InChI=1S/C22H29N5O2/c1-15(16-7-5-4-6-8-16)24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-9-11-29-12-10-17/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,24,28)(H,23,25,26)/t15-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244194
PNG
((s)-n-(2-hydroxy-1-(m-tolyl)ethyl)-5,5-dimethyl-2-...)
Show SMILES Cc1cccc(c1)[C@@H](CO)NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C
Show InChI InChI=1S/C23H31N5O3/c1-15-5-4-6-16(11-15)20(14-29)27-22(30)28-13-19-18(23(28,2)3)12-24-21(26-19)25-17-7-9-31-10-8-17/h4-6,11-12,17,20,29H,7-10,13-14H2,1-3H3,(H,27,30)(H,24,25,26)/t20-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244178
PNG
(US9546173, cmpd 111 | n-(3-(ethylsulfonyl)benzyl)-...)
Show SMILES CCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
Show InChI InChI=1S/C23H31N5O4S/c1-4-33(30,31)18-7-5-6-16(12-18)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-17-8-10-32-11-9-17/h5-7,12,14,17H,4,8-11,13,15H2,1-3H3,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243223
PNG
(US9546173, cmpd 20 | n-(3-fluorobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cccc(F)c1
Show InChI InChI=1S/C21H26FN5O2/c1-21(2)17-12-23-19(25-16-6-8-29-9-7-16)26-18(17)13-27(21)20(28)24-11-14-4-3-5-15(22)10-14/h3-5,10,12,16H,6-9,11,13H2,1-2H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243239
PNG
(5,5-dimethyl-n-(1-phenylcyclopropyl)-2-((tetrahydr...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C23H29N5O2/c1-22(2)18-14-24-20(25-17-8-12-30-13-9-17)26-19(18)15-28(22)21(29)27-23(10-11-23)16-6-4-3-5-7-16/h3-7,14,17H,8-13,15H2,1-2H3,(H,27,29)(H,24,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243207
PNG
(5,5-dimethyl-n-(3-(methylsulfonyl)benzyl)-2-((tetr...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H29N5O4S/c1-22(2)18-13-23-20(25-16-7-9-31-10-8-16)26-19(18)14-27(22)21(28)24-12-15-5-4-6-17(11-15)32(3,29)30/h4-6,11,13,16H,7-10,12,14H2,1-3H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244204
PNG
(5,5-dimethyl-2-((tetrahydro-2h-pyran-4-yl)amino)-n...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(cc1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N5O4S/c1-21(2)17-12-26-19(28-15-7-9-34-10-8-15)29-18(17)13-30(21)20(31)27-11-14-3-5-16(6-4-14)35(32,33)22(23,24)25/h3-6,12,15H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244203
PNG
((r)-n-(1-(4-cyanophenyl)ethyl)-5,5-dimethyl-2-((te...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1ccc(cc1)C#N
Show InChI InChI=1S/C23H28N6O2/c1-15(17-6-4-16(12-24)5-7-17)26-22(30)29-14-20-19(23(29,2)3)13-25-21(28-20)27-18-8-10-31-11-9-18/h4-7,13,15,18H,8-11,14H2,1-3H3,(H,26,30)(H,25,27,28)/t15-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244196
PNG
(5,5-dimethyl-n-(4-methylbenzyl)-2-((tetrahydro-2h-...)
Show SMILES Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1
Show InChI InChI=1S/C22H29N5O2/c1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17/h4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243222
PNG
(US9546173, cmpd 19 | n-(3,5-difluorobenzyl)-5,5-di...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cc(F)cc(F)c1
Show InChI InChI=1S/C21H25F2N5O2/c1-21(2)17-11-24-19(26-16-3-5-30-6-4-16)27-18(17)12-28(21)20(29)25-10-13-7-14(22)9-15(23)8-13/h7-9,11,16H,3-6,10,12H2,1-2H3,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243227
PNG
(US9546173, cmpd 24 | n-(4-fluorobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C21H26FN5O2/c1-21(2)17-12-23-19(25-16-7-9-29-10-8-16)26-18(17)13-27(21)20(28)24-11-14-3-5-15(22)6-4-14/h3-6,12,16H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244005
PNG
(US9546173, cmpd 78 | n-(4-chlorobenzyl)-5-ethyl-5-...)
Show SMILES CCC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C22H28ClN5O2/c1-3-22(2)18-13-24-20(26-17-8-10-30-11-9-17)27-19(18)14-28(22)21(29)25-12-15-4-6-16(23)7-5-15/h4-7,13,17H,3,8-12,14H2,1-2H3,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244107
PNG
((s)-2-(cyclohexylamino)-n-(2-hydroxy-1-phenylethyl...)
Show SMILES CC1(C)N(Cc2nc(NC3CCCCC3)ncc12)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C23H31N5O2/c1-23(2)18-13-24-21(25-17-11-7-4-8-12-17)26-19(18)14-28(23)22(30)27-20(15-29)16-9-5-3-6-10-16/h3,5-6,9-10,13,17,20,29H,4,7-8,11-12,14-15H2,1-2H3,(H,27,30)(H,24,25,26)/t20-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244009
PNG
((r)-5-ethyl-n-((s)-2-hydroxy-1-phenylethyl)-5-meth...)
Show SMILES CC[C@@]1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C23H31N5O3/c1-3-23(2)18-13-24-21(25-17-9-11-31-12-10-17)26-19(18)14-28(23)22(30)27-20(15-29)16-7-5-4-6-8-16/h4-8,13,17,20,29H,3,9-12,14-15H2,1-2H3,(H,27,30)(H,24,25,26)/t20-,23-/m1/s1
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Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244185
PNG
((r)-n-(1-((3-chlorophenyl)sulfonyl)piperidin-3-yl)...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@@H]1CCCN(C1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C25H33ClN6O4S/c1-25(2)21-14-27-23(28-18-8-11-36-12-9-18)30-22(21)16-32(25)24(33)29-19-6-4-10-31(15-19)37(34,35)20-7-3-5-17(26)13-20/h3,5,7,13-14,18-19H,4,6,8-12,15-16H2,1-2H3,(H,29,33)(H,27,28,30)/t19-/m1/s1
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n/an/a 23n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243212
PNG
(5,5-dimethyl-n-((1r)-2-phenylcyclopropyl)-2-((tetr...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@@H]1CC1c1ccccc1
Show InChI InChI=1S/C23H29N5O2/c1-23(2)18-13-24-21(25-16-8-10-30-11-9-16)26-20(18)14-28(23)22(29)27-19-12-17(19)15-6-4-3-5-7-15/h3-7,13,16-17,19H,8-12,14H2,1-2H3,(H,27,29)(H,24,25,26)/t17?,19-/m1/s1
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n/an/a 23n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243245
PNG
((r)-5,5-dimethyl-n-(1-(phenylsulfonyl)piperidin-3-...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@@H]1CCCN(C1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H34N6O4S/c1-25(2)21-15-26-23(27-18-10-13-35-14-11-18)29-22(21)17-31(25)24(32)28-19-7-6-12-30(16-19)36(33,34)20-8-4-3-5-9-20/h3-5,8-9,15,18-19H,6-7,10-14,16-17H2,1-2H3,(H,28,32)(H,26,27,29)/t19-/m1/s1
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n/an/a 27n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243990
PNG
((r)-methyl 3-((6-(((s)-2-hydroxy-1-phenylethyl)car...)
Show SMILES COC(=O)N1CC[C@H](C1)Nc1ncc2c(CN(C(=O)N[C@H](CO)c3ccccc3)C2(C)C)n1
Show InChI InChI=1S/C23H30N6O4/c1-23(2)17-11-24-20(25-16-9-10-28(12-16)22(32)33-3)26-18(17)13-29(23)21(31)27-19(14-30)15-7-5-4-6-8-15/h4-8,11,16,19,30H,9-10,12-14H2,1-3H3,(H,27,31)(H,24,25,26)/t16-,19-/m1/s1
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n/an/a 30n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243249
PNG
(US9546173, cmpd 47 | n-(cyclohexylmethyl)-5,5-dime...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C21H33N5O2/c1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15/h13,15-16H,3-12,14H2,1-2H3,(H,23,27)(H,22,24,25)
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n/an/a 31n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM243248
PNG
(US9546173, cmpd 46 | n-benzyl-5,5-dimethyl-2-((tet...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C21H27N5O2/c1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15/h3-7,13,16H,8-12,14H2,1-2H3,(H,23,27)(H,22,24,25)
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n/an/a 31n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244003
PNG
(US9546173, cmpd 76 | n-(4-chlorobenzyl)-2'-((t...)
Show SMILES Clc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C22CCC2)cc1
Show InChI InChI=1S/C22H26ClN5O2/c23-16-4-2-15(3-5-16)12-25-21(29)28-14-19-18(22(28)8-1-9-22)13-24-20(27-19)26-17-6-10-30-11-7-17/h2-5,13,17H,1,6-12,14H2,(H,25,29)(H,24,26,27)
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n/an/a 31n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244206
PNG
((r)-5,5-dimethyl-n-(1-(4-(methylsulfonyl)phenyl)et...)
Show SMILES C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H31N5O4S/c1-15(16-5-7-18(8-6-16)33(4,30)31)25-22(29)28-14-20-19(23(28,2)3)13-24-21(27-20)26-17-9-11-32-12-10-17/h5-8,13,15,17H,9-12,14H2,1-4H3,(H,25,29)(H,24,26,27)/t15-/m1/s1
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n/an/a 32n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244172
PNG
(US9546173, cmpd 104 | n-(1-(3-chlorobenzyl)-5-(met...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)N[C@@H]1CCN(Cc2cccc(Cl)c2)C1
Show InChI InChI=1S/C25H33ClN6O2/c1-25(2)21-13-27-23(28-19-7-10-34-11-8-19)30-22(21)16-32(25)24(33)29-20-6-9-31(15-20)14-17-4-3-5-18(26)12-17/h3-5,12-13,19-20H,6-11,14-16H2,1-2H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
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n/an/a 37n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244202
PNG
(US9546173, cmpd 135 | n-(3-cyanobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1cccc(c1)C#N
Show InChI InChI=1S/C22H26N6O2/c1-22(2)18-13-24-20(26-17-6-8-30-9-7-17)27-19(18)14-28(22)21(29)25-12-16-5-3-4-15(10-16)11-23/h3-5,10,13,17H,6-9,12,14H2,1-2H3,(H,25,29)(H,24,26,27)
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n/an/a 38n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244189
PNG
(US9546173, cmpd 122 | n-(4-cyanobenzyl)-5,5-dimeth...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C22H26N6O2/c1-22(2)18-13-24-20(26-17-7-9-30-10-8-17)27-19(18)14-28(22)21(29)25-12-16-5-3-15(11-23)4-6-16/h3-6,13,17H,7-10,12,14H2,1-2H3,(H,25,29)(H,24,26,27)
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n/an/a 38n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM244201
PNG
(5,5-dimethyl-2-((tetrahydro-2h-pyran-4-yl)amino)-n...)
Show SMILES CC1(C)N(Cc2nc(NC3CCOCC3)ncc12)C(=O)NCc1ccc(cc1)S(=O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N5O3S/c1-21(2)17-12-26-19(28-15-7-9-33-10-8-15)29-18(17)13-30(21)20(31)27-11-14-3-5-16(6-4-14)34(32)22(23,24)25/h3-6,12,15H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29)
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n/an/a 39n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9546173 (2017)

More data for this
Ligand-Target Pair
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