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Compile Data Set for Download or QSAR

Found 1094 hits with Last Name = 'zhu' and Initial = 'hy'   
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


(Mus musculus (Mouse))
BDBM154612
PNG
(US8999957, Column 165-167, Compound 1)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NOCC1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C32H35FN6O4/c1-19-14-21(12-13-34-19)30-24-15-22(8-10-27(24)36-37-30)31(40)35-23-9-11-28(32(41)38-43-18-20-6-7-20)39(16-23)17-25-26(33)4-3-5-29(25)42-2/h3-5,8,10,12-15,20,23,28H,6-7,9,11,16-18H2,1-2H3,(H,35,40)(H,36,37)(H,38,41)/t23-,28+/s2
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n/an/a 0.600n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103302
PNG
(SCH772984 | US8546404, 6)
Show SMILES O=C(CN1CC[C@@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r|
Show InChI InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154874
PNG
(US8999957, Table 3, Compound 147)
Show SMILES CNC(=S)NNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C30H33FN8O3S/c1-17-13-18(11-12-33-17)27-21-14-19(7-9-24(21)35-36-27)28(40)34-20-8-10-25(29(41)37-38-30(43)32-2)39(15-20)16-22-23(31)5-4-6-26(22)42-3/h4-7,9,11-14,20,25H,8,10,15-16H2,1-3H3,(H,34,40)(H,35,36)(H,37,41)(H2,32,38,43)/t20-,25+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154864
PNG
(US8999957, Table 3, Compound 137)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NN)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C28H30FN7O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)34-35-26)27(37)32-19-7-9-24(28(38)33-30)36(14-19)15-21-22(29)4-3-5-25(21)39-2/h3-6,8,10-13,19,24H,7,9,14-15,30H2,1-2H3,(H,32,37)(H,33,38)(H,34,35)/t19-,24+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154863
PNG
(US8999957, Table 3, Compound 136)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(N)=O)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C28H29FN6O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)33-34-26)28(37)32-19-7-9-24(27(30)36)35(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-6,8,10-13,19,24H,7,9,14-15H2,1-2H3,(H2,30,36)(H,32,37)(H,33,34)/t19-,24+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154613
PNG
(US8999957, Column 165-167, Compound 2)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)N1CC(C)(O)C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C32H35FN6O4/c1-19-13-20(11-12-34-19)29-23-14-21(7-9-26(23)36-37-29)30(40)35-22-8-10-27(31(41)39-17-32(2,42)18-39)38(15-22)16-24-25(33)5-4-6-28(24)43-3/h4-7,9,11-14,22,27,42H,8,10,15-18H2,1-3H3,(H,35,40)(H,36,37)/t22-,27+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154600
PNG
(US8999957, Column 153, Compound 5 | US8999957, Tab...)
Show SMILES Fc1ccccc1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C25H24FN5O/c26-22-6-2-1-4-19(22)15-31-13-3-5-20(16-31)28-25(32)18-7-8-23-21(14-18)24(30-29-23)17-9-11-27-12-10-17/h1-2,4,6-12,14,20H,3,5,13,15-16H2,(H,28,32)(H,29,30)/t20-/s2
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n/an/a 1.10n/an/an/an/a7.225



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154600
PNG
(US8999957, Column 153, Compound 5 | US8999957, Tab...)
Show SMILES Fc1ccccc1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C25H24FN5O/c26-22-6-2-1-4-19(22)15-31-13-3-5-20(16-31)28-25(32)18-7-8-23-21(14-18)24(30-29-23)17-9-11-27-12-10-17/h1-2,4,6-12,14,20H,3,5,13,15-16H2,(H,28,32)(H,29,30)/t20-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154592
PNG
(US8999957, Column 143, Compound 1)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(C3=CCOCC3)c2c1 |r,t:28|
Show InChI InChI=1/C26H29FN4O3/c1-33-24-6-2-5-22(27)21(24)16-31-11-3-4-19(15-31)28-26(32)18-7-8-23-20(14-18)25(30-29-23)17-9-12-34-13-10-17/h2,5-9,14,19H,3-4,10-13,15-16H2,1H3,(H,28,32)(H,29,30)/t19-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154614
PNG
(US8999957, Column 165-167, Compound 3)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C34H39FN6O4/c1-20-14-22(12-13-36-20)32-26-16-23(7-10-29(26)39-40-32)33(43)38-24-8-11-30(34(44)37-17-21-6-9-25(42)15-21)41(18-24)19-27-28(35)4-3-5-31(27)45-2/h3-5,7,10,12-14,16,21,24-25,30,42H,6,8-9,11,15,17-19H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)/t21-,24+,25-,30-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154897
PNG
(US8999957, Table 4, Compound 2)
Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nn(C)cc4c3)c2c1
Show InChI InChI=1/C29H28F2N6O/c1-36-14-17(11-22-24(30)4-3-5-25(22)31)10-21(16-36)32-29(38)19-7-9-27-23(13-19)28(34-33-27)18-6-8-26-20(12-18)15-37(2)35-26/h3-9,12-13,15,17,21H,10-11,14,16H2,1-2H3,(H,32,38)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154900
PNG
(US8999957, Table 4, Compound 5)
Show SMILES CN1C[C@@H](Cc2c(F)cccc2F)C[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nc(C)nn4c3)c2c1 |r|
Show InChI InChI=1/C28H27F2N7O/c1-16-31-26-9-7-19(14-37(26)35-16)27-22-12-18(6-8-25(22)33-34-27)28(38)32-20-10-17(13-36(2)15-20)11-21-23(29)4-3-5-24(21)30/h3-9,12,14,17,20H,10-11,13,15H2,1-2H3,(H,32,38)(H,33,34)/t17-,20-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154617
PNG
(US8999957, Column 165-167, Compound 6)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C34H39FN6O4/c1-20-14-22(12-13-36-20)32-26-16-23(7-10-29(26)39-40-32)33(43)38-24-8-11-30(34(44)37-17-21-6-9-25(42)15-21)41(18-24)19-27-28(35)4-3-5-31(27)45-2/h3-5,7,10,12-14,16,21,24-25,30,42H,6,8-9,11,15,17-19H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)/t21-,24-,25-,30+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154902
PNG
(US8999957, Table 4, Compound 7)
Show SMILES CN1C[C@H](Cc2c(F)cccc2F)C[C@@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccn4ccnc4c3)c2c1 |r|
Show InChI InChI=1/C28H26F2N6O/c1-35-15-17(12-21-23(29)3-2-4-24(21)30)11-20(16-35)32-28(37)19-5-6-25-22(13-19)27(34-33-25)18-7-9-36-10-8-31-26(36)14-18/h2-10,13-14,17,20H,11-12,15-16H2,1H3,(H,32,37)(H,33,34)/t17-,20-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154822
PNG
(US8999957, Table 3, Compound 94)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(N)=O)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C27H27FN6O3/c1-37-24-4-2-3-21(28)20(24)15-34-14-18(6-8-23(34)26(29)35)31-27(36)17-5-7-22-19(13-17)25(33-32-22)16-9-11-30-12-10-16/h2-5,7,9-13,18,23H,6,8,14-15H2,1H3,(H2,29,35)(H,31,36)(H,32,33)/t18-,23+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103295
PNG
(US8546404, 462)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCN(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C35H35FN8O3/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154811
PNG
(BDBM154818 | US8999957, Table 3, Compound 83)
Show SMILES CNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C28H29FN6O3/c1-30-28(37)24-9-7-19(15-35(24)16-21-22(29)4-3-5-25(21)38-2)32-27(36)18-6-8-23-20(14-18)26(34-33-23)17-10-12-31-13-11-17/h3-6,8,10-14,19,24H,7,9,15-16H2,1-2H3,(H,30,37)(H,32,36)(H,33,34)/t19-,24+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103292
PNG
(US8546404, 1729 | US8546404, 469)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:12|
Show InChI InChI=1S/C38H38N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-12,15-17,21-22,27H,5-6,13-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44)/t38-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154616
PNG
(US8999957, Column 165-167, Compound 5)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)N(C)C1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C32H35FN6O3/c1-19-15-20(13-14-34-19)30-24-16-21(7-11-27(24)36-37-30)31(40)35-22-8-12-28(32(41)38(2)23-9-10-23)39(17-22)18-25-26(33)5-4-6-29(25)42-3/h4-7,11,13-16,22-23,28H,8-10,12,17-18H2,1-3H3,(H,35,40)(H,36,37)/t22-,28+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103292
PNG
(US8546404, 1729 | US8546404, 469)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:12|
Show InChI InChI=1S/C38H38N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-12,15-17,21-22,27H,5-6,13-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44)/t38-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM34531
PNG
(US8546404, 459)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r|
Show InChI InChI=1S/C17H13N3O3S/c21-16(15-9-22-13-3-1-2-4-14(13)23-15)20-17-19-12(10-24-17)11-5-7-18-8-6-11/h1-8,10,15H,9H2,(H,19,20,21)
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154601
PNG
(US8999957, Column 155, Compound 1 | US8999957, Tab...)
Show SMILES CN1CC(CC(C1)c1ccccc1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1/C25H25N5O/c1-30-15-20(17-5-3-2-4-6-17)13-21(16-30)27-25(31)19-7-8-23-22(14-19)24(29-28-23)18-9-11-26-12-10-18/h2-12,14,20-21H,13,15-16H2,1H3,(H,27,31)(H,28,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154601
PNG
(US8999957, Column 155, Compound 1 | US8999957, Tab...)
Show SMILES CN1CC(CC(C1)c1ccccc1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1/C25H25N5O/c1-30-15-20(17-5-3-2-4-6-17)13-21(16-30)27-25(31)19-7-8-23-22(14-19)24(29-28-23)18-9-11-26-12-10-18/h2-12,14,20-21H,13,15-16H2,1H3,(H,27,31)(H,28,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154873
PNG
(US8999957, Table 3, Compound 146)
Show SMILES CNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C29H31FN6O3/c1-17-13-18(11-12-32-17)27-21-14-19(7-9-24(21)34-35-27)28(37)33-20-8-10-25(29(38)31-2)36(15-20)16-22-23(30)5-4-6-26(22)39-3/h4-7,9,11-14,20,25H,8,10,15-16H2,1-3H3,(H,31,38)(H,33,37)(H,34,35)/t20-,25+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154908
PNG
(US8999957, Table 4, Compound 13)
Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4ncsc4c3)c2c1
Show InChI InChI=1/C28H25F2N5OS/c1-35-13-16(10-20-22(29)3-2-4-23(20)30)9-19(14-35)32-28(36)18-6-7-24-21(11-18)27(34-33-24)17-5-8-25-26(12-17)37-15-31-25/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,32,36)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154599
PNG
(US8999957, Column 153, Compound 4 | US8999957, Tab...)
Show SMILES O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C25H25N5O/c31-25(27-21-7-4-14-30(17-21)16-18-5-2-1-3-6-18)20-8-9-23-22(15-20)24(29-28-23)19-10-12-26-13-11-19/h1-3,5-6,8-13,15,21H,4,7,14,16-17H2,(H,27,31)(H,28,29)/t21-/s2
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n/an/a 2.90n/an/an/an/a7.225



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154599
PNG
(US8999957, Column 153, Compound 4 | US8999957, Tab...)
Show SMILES O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C25H25N5O/c31-25(27-21-7-4-14-30(17-21)16-18-5-2-1-3-6-18)20-8-9-23-22(15-20)24(29-28-23)19-10-12-26-13-11-19/h1-3,5-6,8-13,15,21H,4,7,14,16-17H2,(H,27,31)(H,28,29)/t21-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154618
PNG
(US8999957, Column 165-167, Compound 7)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)Nc1ccncc1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C33H32FN7O3/c1-20-16-21(10-15-36-20)31-25-17-22(6-8-28(25)39-40-31)32(42)38-24-7-9-29(33(43)37-23-11-13-35-14-12-23)41(18-24)19-26-27(34)4-3-5-30(26)44-2/h3-6,8,10-17,24,29H,7,9,18-19H2,1-2H3,(H,38,42)(H,39,40)(H,35,37,43)/t24-,29+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154898
PNG
(US8999957, Table 4, Compound 3)
Show SMILES CCN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nn(C)cc4c3)c2c1
Show InChI InChI=1/C30H30F2N6O/c1-3-38-15-18(12-23-25(31)5-4-6-26(23)32)11-22(17-38)33-30(39)20-8-10-28-24(14-20)29(35-34-28)19-7-9-27-21(13-19)16-37(2)36-27/h4-10,13-14,16,18,22H,3,11-12,15,17H2,1-2H3,(H,33,39)(H,34,35)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154811
PNG
(BDBM154818 | US8999957, Table 3, Compound 83)
Show SMILES CNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C28H29FN6O3/c1-30-28(37)24-9-7-19(15-35(24)16-21-22(29)4-3-5-25(21)38-2)32-27(36)18-6-8-23-20(14-18)26(34-33-23)17-10-12-31-13-11-17/h3-6,8,10-14,19,24H,7,9,15-16H2,1-2H3,(H,30,37)(H,32,36)(H,33,34)/t19-,24+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154909
PNG
(US8999957, Table 4, Compound 14)
Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nsnc4c3)c2c1
Show InChI InChI=1/C27H24F2N6OS/c1-35-13-15(10-19-21(28)3-2-4-22(19)29)9-18(14-35)30-27(36)17-6-7-23-20(11-17)26(32-31-23)16-5-8-24-25(12-16)34-37-33-24/h2-8,11-12,15,18H,9-10,13-14H2,1H3,(H,30,36)(H,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154615
PNG
(US8999957, Column 165-167, Compound 4)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C31H33FN6O3/c1-18-14-19(12-13-33-18)29-23-15-20(6-10-26(23)36-37-29)30(39)35-22-9-11-27(31(40)34-21-7-8-21)38(16-22)17-24-25(32)4-3-5-28(24)41-2/h3-6,10,12-15,21-22,27H,7-9,11,16-17H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/t22-,27+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154798
PNG
(US8999957, Table 3, Compound 70)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CCC1CO)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C27H28FN5O3/c1-36-25-4-2-3-23(28)22(25)15-33-14-19(6-7-20(33)16-34)30-27(35)18-5-8-24-21(13-18)26(32-31-24)17-9-11-29-12-10-17/h2-5,8-13,19-20,34H,6-7,14-16H2,1H3,(H,30,35)(H,31,32)/t19-,20?/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154862
PNG
(US8999957, Table 3, Compound 134)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(N)=O)NC(=O)c1ccc2[nH]nc(-c3ccc4nc(C)sc4c3)c2c1 |r|
Show InChI InChI=1/C30H29FN6O3S/c1-16-33-24-10-6-17(13-27(24)41-16)28-20-12-18(7-9-23(20)35-36-28)30(39)34-19-8-11-25(29(32)38)37(14-19)15-21-22(31)4-3-5-26(21)40-2/h3-7,9-10,12-13,19,25H,8,11,14-15H2,1-2H3,(H2,32,38)(H,34,39)(H,35,36)/t19-,25+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154786
PNG
(US8999957, Table 3, Compound 58)
Show SMILES COc1cccc(F)c1CN1C[C@@H](C)C[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nc(C)sc4c3)c2c1 |r|
Show InChI InChI=1/C30H30FN5O2S/c1-17-11-21(15-36(14-17)16-23-24(31)5-4-6-27(23)38-3)33-30(37)20-8-9-25-22(12-20)29(35-34-25)19-7-10-26-28(13-19)39-18(2)32-26/h4-10,12-13,17,21H,11,14-16H2,1-3H3,(H,33,37)(H,34,35)/t17-,21+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154904
PNG
(US8999957, Table 4, Compound 9)
Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccn4ncnc4c3)c2c1
Show InChI InChI=1/C27H25F2N7O/c1-35-13-16(10-20-22(28)3-2-4-23(20)29)9-19(14-35)32-27(37)18-5-6-24-21(11-18)26(34-33-24)17-7-8-36-25(12-17)30-15-31-36/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,32,37)(H,33,34)
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n/an/a 3.83n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154698
PNG
(US8999957, Table 2, Compound 35)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccc4cncn4c3)c2c1 |r|
Show InChI InChI=1/C28H27FN6O2/c1-37-26-6-2-5-24(29)23(26)16-34-11-3-4-20(15-34)31-28(36)18-8-10-25-22(12-18)27(33-32-25)19-7-9-21-13-30-17-35(21)14-19/h2,5-10,12-14,17,20H,3-4,11,15-16H2,1H3,(H,31,36)(H,32,33)/t20-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154622
PNG
(US8999957, Column 165-167, Compound 11)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)Nc1cccnc1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C33H32FN7O3/c1-20-15-21(12-14-36-20)31-25-16-22(8-10-28(25)39-40-31)32(42)38-24-9-11-29(33(43)37-23-5-4-13-35-17-23)41(18-24)19-26-27(34)6-3-7-30(26)44-2/h3-8,10,12-17,24,29H,9,11,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,39,40)/t24-,29+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154745
PNG
(US8999957, Table 3, Compound 17 | US8999957, Table...)
Show SMILES COc1cccc(F)c1CN1C[C@@H](C[C@@H](C1)C(F)(F)F)NC(=O)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 |r|
Show InChI InChI=1/C29H26F4N6O2/c1-41-25-4-2-3-23(30)22(25)16-38-14-19(29(31,32)33)12-20(15-38)35-28(40)17-5-7-24-21(11-17)27(37-36-24)18-6-8-26-34-9-10-39(26)13-18/h2-11,13,19-20H,12,14-16H2,1H3,(H,35,40)(H,36,37)/t19-,20+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154912
PNG
(US8999957, Column 328-329, Compund 2 | US8999957, ...)
Show SMILES CNC(=O)C(N1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccccc1F |r|
Show InChI InChI=1/C27H27FN6O2/c1-29-27(36)25(20-6-2-3-7-22(20)28)34-14-4-5-19(16-34)31-26(35)18-8-9-23-21(15-18)24(33-32-23)17-10-12-30-13-11-17/h2-3,6-13,15,19,25H,4-5,14,16H2,1H3,(H,29,36)(H,31,35)(H,32,33)/t19-,25?/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154620
PNG
(US8999957, Column 165-167, Compound 9)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC1(C)CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C32H35FN6O3/c1-19-15-20(11-14-34-19)29-23-16-21(7-9-26(23)37-38-29)30(40)35-22-8-10-27(31(41)36-32(2)12-13-32)39(17-22)18-24-25(33)5-4-6-28(24)42-3/h4-7,9,11,14-16,22,27H,8,10,12-13,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,37,38)/t22-,27+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103293
PNG
(US8546404, 480)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H34FN7O3/c1-47-36(35(46)40-29-11-12-31-30(21-29)33(42-41-31)26-7-9-28(37)10-8-26)15-20-43(23-36)22-32(45)44-18-13-25(14-19-44)24-3-5-27(6-4-24)34-38-16-2-17-39-34/h2-13,16-17,21H,14-15,18-20,22-23H2,1H3,(H,40,46)(H,41,42)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154899
PNG
(US8999957, Table 4, Compound 4)
Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1
Show InChI InChI=1/C27H27F2N5O/c1-16-10-18(8-9-30-16)26-22-13-19(6-7-25(22)32-33-26)27(35)31-20-11-17(14-34(2)15-20)12-21-23(28)4-3-5-24(21)29/h3-10,13,17,20H,11-12,14-15H2,1-2H3,(H,31,35)(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154619
PNG
(US8999957, Column 165-167, Compound 8)
Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NCC1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C32H35FN6O3/c1-19-14-21(12-13-34-19)30-24-15-22(8-10-27(24)37-38-30)31(40)36-23-9-11-28(32(41)35-16-20-6-7-20)39(17-23)18-25-26(33)4-3-5-29(25)42-2/h3-5,8,10,12-15,20,23,28H,6-7,9,11,16-18H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t23-,28+/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154673
PNG
(US8999957, Table 2, Compound 10)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r|
Show InChI InChI=1/C27H28FN5O2/c1-17-13-18(10-11-29-17)26-21-14-19(8-9-24(21)31-32-26)27(34)30-20-5-4-12-33(15-20)16-22-23(28)6-3-7-25(22)35-2/h3,6-11,13-14,20H,4-5,12,15-16H2,1-2H3,(H,30,34)(H,31,32)/t20-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063572
PNG
(CHEMBL3398599)
Show SMILES CCc1cnc(nc1)-c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C29H33ClN6O3/c1-2-20-16-31-28(32-17-20)21-3-6-24(7-4-21)35-11-13-36(14-12-35)27(38)19-34-10-9-22(18-34)29(39)33-23-5-8-26(37)25(30)15-23/h3-8,15-17,22,37H,2,9-14,18-19H2,1H3,(H,33,39)/t22-/s2
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay


Bioorg Med Chem Lett 25: 1627-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.049
BindingDB Entry DOI: 10.7270/Q2BK1F1S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063538
PNG
(CHEMBL3398605)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncccn3)C2)cc1C(F)(F)F |r|
Show InChI InChI=1/C28H29F3N6O3/c29-28(30,31)23-16-21(4-7-24(23)38)34-27(40)20-8-11-35(17-20)18-25(39)37-14-12-36(13-15-37)22-5-2-19(3-6-22)26-32-9-1-10-33-26/h1-7,9-10,16,20,38H,8,11-15,17-18H2,(H,34,40)/t20-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay


Bioorg Med Chem Lett 25: 1627-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.049
BindingDB Entry DOI: 10.7270/Q2BK1F1S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103296
PNG
(US8546404, 622)
Show SMILES CCNc1nnc(o1)-c1ccc(C2=CCN(CC2)C(=O)CN2CC[C@@](C2)(OC)C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c(F)c1 |r,t:13|
Show InChI InChI=1S/C36H36F2N8O4/c1-3-39-35-44-43-33(50-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(21-45,49-2)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154751
PNG
(US8999957, Table 3, Compound 23)
Show SMILES Fc1ccccc1CCN1CCCCC(C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1
Show InChI InChI=1/C27H28FN5O/c28-24-7-2-1-5-19(24)12-16-33-15-4-3-6-22(18-33)30-27(34)21-8-9-25-23(17-21)26(32-31-25)20-10-13-29-14-11-20/h1-2,5,7-11,13-14,17,22H,3-4,6,12,15-16,18H2,(H,30,34)(H,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM154600
PNG
(US8999957, Column 153, Compound 5 | US8999957, Tab...)
Show SMILES Fc1ccccc1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r|
Show InChI InChI=1/C25H24FN5O/c26-22-6-2-1-4-19(22)15-31-13-3-5-20(16-31)28-25(32)18-7-8-23-21(14-18)24(30-29-23)17-9-11-27-12-10-17/h1-2,4,6-12,14,20H,3,5,13,15-16H2,(H,28,32)(H,29,30)/t20-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25 compound was a...


US Patent US8999957 (2015)


BindingDB Entry DOI: 10.7270/Q2GB22S9
More data for this
Ligand-Target Pair
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