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Compile Data Set for Download or QSAR

Found 146 hits with Last Name = 'samatar' and Initial = 'a'   
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))
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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n/an/a 0.800n/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))
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))
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))
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))
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


(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


(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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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))
BDBM103294
PNG
(US8546404, 487)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H36N8O3/c1-24-20-28(10-16-37-24)33-30-21-29(8-9-31(30)41-42-33)40-35(46)36(47-2)13-19-43(23-36)22-32(45)44-17-11-26(12-18-44)25-4-6-27(7-5-25)34-38-14-3-15-39-34/h3-11,14-16,20-21H,12-13,17-19,22-23H2,1-2H3,(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))
BDBM34529
PNG
(US8546404, 479 | US8546404, 489)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C14H20N4O4S/c1-4-6-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
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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))
BDBM34529
PNG
(US8546404, 479 | US8546404, 489)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C14H20N4O4S/c1-4-6-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
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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))
BDBM34529
PNG
(US8546404, 479 | US8546404, 489)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C14H20N4O4S/c1-4-6-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
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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))
BDBM103297
PNG
(US8546404, 613)
Show SMILES CS[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/C36H34FN7O2S/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


(Homo sapiens (Human))
BDBM50063540
PNG
(CHEMBL3398603)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3cnccn3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN6O3/c28-23-15-21(3-6-25(23)35)31-27(37)20-7-10-32(17-20)18-26(36)34-13-11-33(12-14-34)22-4-1-19(2-5-22)24-16-29-8-9-30-24/h1-6,8-9,15-16,20,35H,7,10-14,17-18H2,(H,31,37)/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))
BDBM103289
PNG
(US8546404, 336)
Show SMILES COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:13|
Show InChI InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/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
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103300
PNG
(US8546404, 571)
Show SMILES C[C@@H]1CN(CCN1C(=O)CN1CCC(C1)(C#C)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)c1ccc(cn1)-c1ncccn1 |r|
Show InChI InChI=1S/C36H34FN9O2/c1-3-36(35(48)41-28-10-11-30-29(19-28)33(43-42-30)25-5-8-27(37)9-6-25)13-16-44(23-36)22-32(47)46-18-17-45(21-24(46)2)31-12-7-26(20-40-31)34-38-14-4-15-39-34/h1,4-12,14-15,19-20,24H,13,16-18,21-23H2,2H3,(H,41,48)(H,42,43)/t24-,36?/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))
BDBM103298
PNG
(US8546404, 825)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2F)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H33F2N7O3/c1-48-36(35(47)41-27-8-10-31-29(20-27)33(43-42-31)24-3-6-26(37)7-4-24)13-18-44(22-36)21-32(46)45-16-11-23(12-17-45)28-9-5-25(19-30(28)38)34-39-14-2-15-40-34/h2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43)/t36-/m0/s1
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n/an/a 20n/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


(Homo sapiens (Human))
BDBM50063573
PNG
(CHEMBL3398598)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncccn3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN6O3/c28-23-16-21(4-7-24(23)35)31-27(37)20-8-11-32(17-20)18-25(36)34-14-12-33(13-15-34)22-5-2-19(3-6-22)26-29-9-1-10-30-26/h1-7,9-10,16,20,35H,8,11-15,17-18H2,(H,31,37)/t20-/s2
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n/an/a 20n/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))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063571
PNG
(CHEMBL3398600)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncc(F)cn3)C2)cc1Cl |r|
Show InChI InChI=1/C27H28ClFN6O3/c28-23-13-21(3-6-24(23)36)32-27(38)19-7-8-33(16-19)17-25(37)35-11-9-34(10-12-35)22-4-1-18(2-5-22)26-30-14-20(29)15-31-26/h1-6,13-15,19,36H,7-12,16-17H2,(H,32,38)/t19-/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


(Homo sapiens (Human))
BDBM50063537
PNG
(CHEMBL3398606)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncccn3)C2)cc1C1CC1 |r|
Show InChI InChI=1/C30H34N6O3/c37-27-9-6-24(18-26(27)21-2-3-21)33-30(39)23-10-13-34(19-23)20-28(38)36-16-14-35(15-17-36)25-7-4-22(5-8-25)29-31-11-1-12-32-29/h1,4-9,11-12,18,21,23,37H,2-3,10,13-17,19-20H2,(H,33,39)/t23-/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))
BDBM103291
PNG
(US8546404, 413)
Show SMILES COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C(F)(F)F)c2c1 |r,c:13|
Show InChI InChI=1S/C37H35F3N8O3/c1-51-23-36(35(50)44-28-7-8-30-29(20-28)33(46-45-30)27-9-15-41-31(19-27)37(38,39)40)12-18-47(22-36)21-32(49)48-16-10-25(11-17-48)24-3-5-26(6-4-24)34-42-13-2-14-43-34/h2-10,13-15,19-20H,11-12,16-18,21-23H2,1H3,(H,44,50)(H,45,46)/t36-/m1/s1
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n/an/a 37.6n/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))
BDBM103290
PNG
(US8546404, 412)
Show SMILES COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:13|
Show InChI InChI=1S/C37H36FN7O3/c1-48-24-37(36(47)41-30-11-12-32-31(21-30)34(43-42-32)27-7-9-29(38)10-8-27)15-20-44(23-37)22-33(46)45-18-13-26(14-19-45)25-3-5-28(6-4-25)35-39-16-2-17-40-35/h2-13,16-17,21H,14-15,18-20,22-24H2,1H3,(H,41,47)(H,42,43)/t37-/m1/s1
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n/an/a 38.5n/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


(Homo sapiens (Human))
BDBM50030881
PNG
(CHEMBL3356117)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063535
PNG
(CHEMBL3398608)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncccn3)C2)cc1F |r|
Show InChI InChI=1/C27H29FN6O3/c28-23-16-21(4-7-24(23)35)31-27(37)20-8-11-32(17-20)18-25(36)34-14-12-33(13-15-34)22-5-2-19(3-6-22)26-29-9-1-10-30-26/h1-7,9-10,16,20,35H,8,11-15,17-18H2,(H,31,37)/t20-/s2
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n/an/a 71n/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))
BDBM50063569
PNG
(CHEMBL3398602)
Show SMILES COc1ncc(cn1)-c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C28H31ClN6O4/c1-39-28-30-15-21(16-31-28)19-2-5-23(6-3-19)34-10-12-35(13-11-34)26(37)18-33-9-8-20(17-33)27(38)32-22-4-7-25(36)24(29)14-22/h2-7,14-16,20,36H,8-13,17-18H2,1H3,(H,32,38)/t20-/s2
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n/an/a 71n/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))
BDBM50063536
PNG
(CHEMBL3398607)
Show SMILES CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncccn3)C2)ccc1O |r|
Show InChI InChI=1/C30H36N6O3/c1-21(2)26-18-24(6-9-27(26)37)33-30(39)23-10-13-34(19-23)20-28(38)36-16-14-35(15-17-36)25-7-4-22(5-8-25)29-31-11-3-12-32-29/h3-9,11-12,18,21,23,37H,10,13-17,19-20H2,1-2H3,(H,33,39)/t23-/s2
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n/an/a 73n/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))
BDBM50063570
PNG
(CHEMBL3398601)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3cncnc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN6O3/c28-24-13-22(3-6-25(24)35)31-27(37)20-7-8-32(16-20)17-26(36)34-11-9-33(10-12-34)23-4-1-19(2-5-23)21-14-29-18-30-15-21/h1-6,13-15,18,20,35H,7-12,16-17H2,(H,31,37)/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


(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 activated Erk2 (unknown origin) by biochemical 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))
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of activated Erk2 (unknown origin) by biochemical 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))
BDBM50030876
PNG
(CHEMBL3356123)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccoc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O4/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063540
PNG
(CHEMBL3398603)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3cnccn3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN6O3/c28-23-15-21(3-6-25(23)35)31-27(37)20-7-10-32(17-20)18-26(36)34-13-11-33(12-14-34)22-4-1-19(2-5-22)24-16-29-8-9-30-24/h1-6,8-9,15-16,20,35H,7,10-14,17-18H2,(H,31,37)/t20-/s2
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of activated Erk2 (unknown origin) by biochemical 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))
BDBM50030881
PNG
(CHEMBL3356117)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030883
PNG
(CHEMBL3356115)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)c(Cl)c1
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030888
PNG
(CHEMBL3356121)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccccc3)C2)cc1Cl |r|
Show InChI InChI=1/C29H31ClN4O3/c30-26-18-24(8-11-27(26)35)31-29(37)23-12-13-32(19-23)20-28(36)34-16-14-33(15-17-34)25-9-6-22(7-10-25)21-4-2-1-3-5-21/h1-11,18,23,35H,12-17,19-20H2,(H,31,37)/t23-/s2
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030883
PNG
(CHEMBL3356115)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)c(Cl)c1
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)
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n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030880
PNG
(CHEMBL3356128)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(F)c1 |r|
Show InChI InChI=1/C25H29FN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030889
PNG
(CHEMBL3356122)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccsc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O3S/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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n/an/a 290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063539
PNG
(CHEMBL3398604)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3nccs3)C2)cc1Cl |r|
Show InChI InChI=1/C26H28ClN5O3S/c27-22-15-20(3-6-23(22)33)29-25(35)19-7-9-30(16-19)17-24(34)32-12-10-31(11-13-32)21-4-1-18(2-5-21)26-28-8-14-36-26/h1-6,8,14-15,19,33H,7,9-13,16-17H2,(H,29,35)/t19-/s2
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n/an/a 300n/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))
BDBM50030876
PNG
(CHEMBL3356123)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccoc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O4/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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n/an/a 330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030885
PNG
(CHEMBL3356118)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 360n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030881
PNG
(CHEMBL3356117)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 360n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50063573
PNG
(CHEMBL3398598)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ncccn3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN6O3/c28-23-16-21(4-7-24(23)35)31-27(37)20-8-11-32(17-20)18-25(36)34-14-12-33(13-15-34)22-5-2-19(3-6-22)26-29-9-1-10-30-26/h1-7,9-10,16,20,35H,8,11-15,17-18H2,(H,31,37)/t20-/s2
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n/an/a 410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of activated Erk2 (unknown origin) by biochemical 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))
BDBM50030890
PNG
(CHEMBL3356127)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Br)c1 |r|
Show InChI InChI=1/C25H29BrN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
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