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Compile Data Set for Download or QSAR

Found 518 hits with Last Name = 'kelly' and Initial = 'jm'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 0.610n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method


Bioorg Med Chem Lett 24: 5435-8 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.025
BindingDB Entry DOI: 10.7270/Q2G162DS
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))
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))
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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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))
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))
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))
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
Cholinesterases


(Homo sapiens (Human))
BDBM50108994
PNG
(CHEMBL3600555)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-35-17-11-9-15-32(35)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-36-26-30(41)18-19-33(36)39/h9,11,15,17-19,22,26,28-29H,2-8,10,12-14,16,20-21,23-25H2,1H3,(H,42,44)(H,43,45)
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...


Bioorg Med Chem 23: 5156-67 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X57
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
Cholinesterases


(Homo sapiens (Human))
BDBM50108990
PNG
(CHEMBL3600551)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1|
Show InChI InChI=1/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-38-28-32(43)20-21-35(38)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-37-19-13-11-17-34(37)41/h10,12,16,18,20-21,24,28,30-31H,2-9,11,13-15,17,19,22-23,25-27H2,1H3,(H,44,46)(H,45,47)
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n/an/a 1.90n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...


Bioorg Med Chem 23: 5156-67 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X57
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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n/an/a 2.10n/an/an/an/an/an/a



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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n/an/a 2.41n/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))
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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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))
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
Cholinesterases


(Homo sapiens (Human))
BDBM50108991
PNG
(CHEMBL3600552)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1/C42H52Cl2N4/c1-28-22-29-24-30(23-28)40-39(25-29)48-38-27-32(44)17-19-35(38)42(40)46-21-13-9-7-5-3-2-4-6-8-12-20-45-41-33-14-10-11-15-36(33)47-37-26-31(43)16-18-34(37)41/h16-19,22,26-27,29-30H,2-15,20-21,23-25H2,1H3,(H,45,47)(H,46,48)
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n/an/a 3.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...


Bioorg Med Chem 23: 5156-67 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X57
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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n/an/a 3.58n/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))
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
Cholinesterases


(Homo sapiens (Human))
BDBM50108995
PNG
(CHEMBL3600556)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-37-19-13-11-17-34(37)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-38-28-32(43)20-21-35(38)41/h11,13,17,19-21,24,28,30-31H,2-10,12,14-16,18,22-23,25-27H2,1H3,(H,44,46)(H,45,47)
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...


Bioorg Med Chem 23: 5156-67 (2015)


BindingDB Entry DOI: 10.7270/Q2XS5X57
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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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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n/an/a 4.46n/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))
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
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