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Compile Data Set for Download or QSAR

Found 2598 hits with Last Name = 'guerin' and Initial = 'd'   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277322
PNG
(US10072025, Example 1-3 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(C)(=O)=O)c2c1cc[nH]c2=O
Show InChI InChI=1S/C25H33N5O5S/c1-6-25(12-15-29(16-13-25)23(32)35-24(2,3)4)30-19-11-14-26-22(31)20(19)21(28-30)27-17-7-9-18(10-8-17)36(5,33)34/h7-11,14H,6,12-13,15-16H2,1-5H3,(H,26,31)(H,27,28)
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US Patent
n/an/a 0.120n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

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


(Homo sapiens (Human))
BDBM157642
PNG
(US9023865, 483)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H](CN)c3ccccc3)ncc12
Show InChI InChI=1S/C21H21N7O/c1-13-9-15(7-8-23-13)20-16-12-24-19(10-17(16)27-28-20)26-21(29)25-18(11-22)14-5-3-2-4-6-14/h2-10,12,18H,11,22H2,1H3,(H,27,28)(H2,24,25,26,29)/t18-/m1/s1
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM157165
PNG
(US9023865, 11)
Show SMILES C[C@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1S/C21H19FN6O/c1-12-9-15(7-8-23-12)20-17-11-24-19(10-18(17)27-28-20)26-21(29)25-13(2)14-3-5-16(22)6-4-14/h3-11,13H,1-2H3,(H,27,28)(H2,24,25,26,29)/t13-/m0/s1
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM50437408
PNG
(CHEMBL2408790 | US9023865, 2)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1
Show InChI InChI=1S/C26H28FN7O2/c1-16-11-17(8-9-28-16)25-19-13-29-24(12-22(19)32-33-25)31-26(35)30-18-5-4-10-34(14-18)15-20-21(27)6-3-7-23(20)36-2/h3,6-9,11-13,18H,4-5,10,14-15H2,1-2H3,(H,32,33)(H2,29,30,31,35)/t18-/m1/s1
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM50437407
PNG
(CHEMBL2408789 | US9023865, 6)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1
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n/an/a 0.152n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157225
PNG
(US9023865, 71)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(=O)n(C)c3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1S/C21H19FN6O2/c1-12(13-3-6-15(22)7-4-13)24-21(30)25-18-9-17-16(10-23-18)20(27-26-17)14-5-8-19(29)28(2)11-14/h3-12H,1-2H3,(H,26,27)(H2,23,24,25,30)/t12-/m1/s1
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n/an/a 0.159n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157778
PNG
(US9023865, 619)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3cccc(c3)S(C)(=O)=O)ncc12
Show InChI InChI=1S/C21H20N6O3S/c1-13-8-15(6-7-22-13)20-17-12-23-19(10-18(17)26-27-20)25-21(28)24-11-14-4-3-5-16(9-14)31(2,29)30/h3-10,12H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28)
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n/an/a 0.159n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157343
PNG
(US9023865, 184)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1ccccc1F
Show InChI InChI=1S/C24H24FN7O/c1-14-9-15(7-8-26-14)23-17-11-27-22(10-20(17)30-31-23)29-24(33)28-21-13-32(2)12-18(21)16-5-3-4-6-19(16)25/h3-11,18,21H,12-13H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t18-,21+/m0/s1
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n/an/a 0.171n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM275221
PNG
(1-[(3R,4S)-1-methyl-4-(2- phenylethyl)pyrrolidin-3...)
Show SMILES CN1C[C@H](CCc2ccccc2)[C@H](C1)NC(=O)Nc1cc2cnn(-c3ccnc(C)c3)c2cn1
Show InChI InChI=1S/C26H29N7O/c1-18-12-22(10-11-27-18)33-24-15-28-25(13-21(24)14-29-33)31-26(34)30-23-17-32(2)16-20(23)9-8-19-6-4-3-5-7-19/h3-7,10-15,20,23H,8-9,16-17H2,1-2H3,(H2,28,30,31,34)/t20-,23-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9884048 (2018)

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


(Homo sapiens (Human))
BDBM157706
PNG
(US9023865, 547)
Show SMILES COC[C@@H](NC(=O)Nc1ncc2c(n[nH]c2c1F)-c1ccncc1)c1ccccc1
Show InChI InChI=1S/C21H19FN6O2/c1-30-12-16(13-5-3-2-4-6-13)25-21(29)26-20-17(22)19-15(11-24-20)18(27-28-19)14-7-9-23-10-8-14/h2-11,16H,12H2,1H3,(H,27,28)(H2,24,25,26,29)/t16-/m1/s1
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n/an/a 0.184n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277377
PNG
(US10072025, Example 3-11 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5S/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-42(40)18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.190n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

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


(Homo sapiens (Human))
BDBM157739
PNG
(US9023865, 580)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@@H]3COC[C@H]3c3ccccc3)ncc12
Show InChI InChI=1S/C23H22N6O2/c1-14-9-16(7-8-24-14)22-17-11-25-21(10-19(17)28-29-22)27-23(30)26-20-13-31-12-18(20)15-5-3-2-4-6-15/h2-11,18,20H,12-13H2,1H3,(H,28,29)(H2,25,26,27,30)/t18-,20+/m0/s1
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n/an/a 0.193n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277320
PNG
(US10072025, Example 1-1 | tert-butyl 4-(3-(4-(N,N-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(=O)(=O)N(C)C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H36N6O5S/c1-7-26(13-16-31(17-14-26)24(34)37-25(2,3)4)32-20-12-15-27-23(33)21(20)22(29-32)28-18-8-10-19(11-9-18)38(35,36)30(5)6/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,27,33)(H,28,29)
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n/an/a 0.200n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50347672
PNG
(CHEMBL1802904)
Show SMILES CCN1CCC(CC1)n1cc(cn1)-c1cnc2ccc3ccc(NS(=O)(=O)N(C)C)cc3c(=O)c2c1
Show InChI InChI=1S/C26H30N6O3S/c1-4-31-11-9-22(10-12-31)32-17-20(16-28-32)19-13-24-25(27-15-19)8-6-18-5-7-21(14-23(18)26(24)33)29-36(34,35)30(2)3/h5-8,13-17,22,29H,4,9-12H2,1-3H3
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PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence reson...


J Med Chem 54: 4092-108 (2011)


Article DOI: 10.1021/jm200112k
BindingDB Entry DOI: 10.7270/Q2X34ZFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50437407
PNG
(CHEMBL2408789 | US9023865, 6)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1
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n/an/a 0.204n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM157164
PNG
(US9023865, 10)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NC(CO)c3ccccc3)ncc12
Show InChI InChI=1S/C21H20N6O2/c1-13-9-15(7-8-22-13)20-16-11-23-19(10-17(16)26-27-20)25-21(29)24-18(12-28)14-5-3-2-4-6-14/h2-11,18,28H,12H2,1H3,(H,26,27)(H2,23,24,25,29)
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n/an/a 0.215n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157340
PNG
(BDBM157741 | US9023865, 181)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1ccccc1
Show InChI InChI=1S/C24H25N7O/c1-15-10-17(8-9-25-15)23-18-12-26-22(11-20(18)29-30-23)28-24(32)27-21-14-31(2)13-19(21)16-6-4-3-5-7-16/h3-12,19,21H,13-14H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t19-,21+/m0/s1
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n/an/a 0.217n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157856
PNG
(US9023865, 697)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nnn(C)c4c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C23H22N8O2/c1-31-20-10-15(8-9-17(20)28-30-31)22-16-12-24-21(11-18(16)27-29-22)26-23(32)25-19(13-33-2)14-6-4-3-5-7-14/h3-12,19H,13H2,1-2H3,(H,27,29)(H2,24,25,26,32)/t19-/m1/s1
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n/an/a 0.221n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM50437406
PNG
(CHEMBL2408788 | US9023865, 9)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12
Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
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n/an/a 0.222n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157483
PNG
(US9023865, 324)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(F)cc1
Show InChI InChI=1S/C22H21FN6O2/c1-13-9-15(7-8-24-13)21-17-11-25-20(10-18(17)28-29-21)27-22(30)26-19(12-31-2)14-3-5-16(23)6-4-14/h3-11,19H,12H2,1-2H3,(H,28,29)(H2,25,26,27,30)/t19-/m1/s1
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n/an/a 0.223n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157810
PNG
(US9023865, 651)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nn(C)cc4c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C23H21N7O/c1-14(15-6-4-3-5-7-15)25-23(31)26-21-11-20-18(12-24-21)22(28-27-20)16-8-9-19-17(10-16)13-30(2)29-19/h3-14H,1-2H3,(H,27,28)(H2,24,25,26,31)/t14-/m1/s1
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n/an/a 0.223n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277366
PNG
(4-((1-(1-(tert- butoxycarbonyl)-4- ethylpiperidin-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(O)=O)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H33N5O5/c1-6-26(10-13-30(14-11-26)24(35)36-25(3,4)5)31-19-9-12-27-22(32)20(19)21(29-31)28-17-7-8-18(23(33)34)16(2)15-17/h7-9,12,15H,6,10-11,13-14H2,1-5H3,(H,27,32)(H,28,29)(H,33,34)
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n/an/a 0.230n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

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


(Homo sapiens (Human))
BDBM157520
PNG
(US9023865, 361)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NC(CN)c3ccccc3)ncc12
Show InChI InChI=1S/C21H21N7O/c1-13-9-15(7-8-23-13)20-16-12-24-19(10-17(16)27-28-20)26-21(29)25-18(11-22)14-5-3-2-4-6-14/h2-10,12,18H,11,22H2,1H3,(H,27,28)(H2,24,25,26,29)
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n/an/a 0.232n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157740
PNG
(US9023865, 581)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1cccc(Cl)c1
Show InChI InChI=1S/C24H24ClN7O/c1-14-8-16(6-7-26-14)23-18-11-27-22(10-20(18)30-31-23)29-24(33)28-21-13-32(2)12-19(21)15-4-3-5-17(25)9-15/h3-11,19,21H,12-13H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t19-,21+/m0/s1
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n/an/a 0.233n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157340
PNG
(BDBM157741 | US9023865, 181)
Show SMILES CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)[C@@H](C1)c1ccccc1
Show InChI InChI=1S/C24H25N7O/c1-15-10-17(8-9-25-15)23-18-12-26-22(11-20(18)29-30-23)28-24(32)27-21-14-31(2)13-19(21)16-6-4-3-5-7-16/h3-12,19,21H,13-14H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t19-,21+/m0/s1
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n/an/a 0.234n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157249
PNG
(US9023865, 95)
Show SMILES C[C@@H](NC(=O)Nc1ncc2c(n[nH]c2c1F)-c1ccnc(C)c1)c1ccccc1
Show InChI InChI=1S/C21H19FN6O/c1-12-10-15(8-9-23-12)18-16-11-24-20(17(22)19(16)28-27-18)26-21(29)25-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,27,28)(H2,24,25,26,29)/t13-/m1/s1
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n/an/a 0.235n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157704
PNG
(US9023865, 545)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccncc3)c2cn1)c1ccccc1
Show InChI InChI=1S/C21H20N6O2/c1-29-13-18(14-5-3-2-4-6-14)24-21(28)25-19-11-17-16(12-23-19)20(27-26-17)15-7-9-22-10-8-15/h2-12,18H,13H2,1H3,(H,26,27)(H2,23,24,25,28)/t18-/m1/s1
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n/an/a 0.236n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157207
PNG
(US9023865, 53)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3cccc(F)c3)ncc12
Show InChI InChI=1S/C20H17FN6O/c1-12-7-14(5-6-22-12)19-16-11-23-18(9-17(16)26-27-19)25-20(28)24-10-13-3-2-4-15(21)8-13/h2-9,11H,10H2,1H3,(H,26,27)(H2,23,24,25,28)
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n/an/a 0.245n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277377
PNG
(US10072025, Example 3-11 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5S/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-42(40)18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277367
PNG
(US10072025, Example 3-1 | tert-butyl-4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC(=O)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H38N6O6/c1-6-30(10-13-34(14-11-30)28(40)42-29(3,4)5)36-22-9-12-31-26(38)24(22)25(33-36)32-20-7-8-21(19(2)17-20)27(39)35-15-16-41-23(37)18-35/h7-9,12,17H,6,10-11,13-16,18H2,1-5H3,(H,31,38)(H,32,33)
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n/an/a 0.25n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

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


(Homo sapiens (Human))
BDBM275295
PNG
(1-[(3R,4S)-1-methyl-4-(5- methylthiophen-2-yl)pyrr...)
Show SMILES CN1C[C@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)[C@H](C1)c1ccc(C)s1
Show InChI InChI=1S/C23H25N7OS/c1-14-8-17(6-7-24-14)30-20-11-25-22(9-16(20)10-26-30)28-23(31)27-19-13-29(3)12-18(19)21-5-4-15(2)32-21/h4-11,18-19H,12-13H2,1-3H3,(H2,25,27,28,31)/t18-,19-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9884048 (2018)

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


(Homo sapiens (Human))
BDBM157795
PNG
(US9023865, 636)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C20H17FN6O/c1-12(13-5-3-2-4-6-13)24-20(28)25-18-10-16-15(11-23-18)19(27-26-16)14-7-8-22-17(21)9-14/h2-12H,1H3,(H,26,27)(H2,23,24,25,28)/t12-/m1/s1
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n/an/a 0.251n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157214
PNG
(US9023865, 60)
Show SMILES Cn1cc(cn1)-c1n[nH]c2cc(NC(=O)NCc3ccc(F)c(Cl)c3)ncc12
Show InChI InChI=1S/C18H15ClFN7O/c1-27-9-11(7-23-27)17-12-8-21-16(5-15(12)25-26-17)24-18(28)22-6-10-2-3-14(20)13(19)4-10/h2-5,7-9H,6H2,1H3,(H,25,26)(H2,21,22,24,28)
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n/an/a 0.251n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157729
PNG
(US9023865, 570)
Show SMILES CSC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C22H22N6OS/c1-14-10-16(8-9-23-14)21-17-12-24-20(11-18(17)27-28-21)26-22(29)25-19(13-30-2)15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,28)(H2,24,25,26,29)/t19-/m1/s1
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n/an/a 0.257n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157712
PNG
(US9023865, 553)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H]([C@H]3CCCO3)c3ccccc3)ncc12
Show InChI InChI=1S/C24H24N6O2/c1-15-12-17(9-10-25-15)22-18-14-26-21(13-19(18)29-30-22)27-24(31)28-23(20-8-5-11-32-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,20,23H,5,8,11H2,1H3,(H,29,30)(H2,26,27,28,31)/t20-,23+/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157713
PNG
(US9023865, 554)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H]([C@@H]3CCCO3)c3ccccc3)ncc12
Show InChI InChI=1S/C24H24N6O2/c1-15-12-17(9-10-25-15)22-18-14-26-21(13-19(18)29-30-22)27-24(31)28-23(20-8-5-11-32-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,20,23H,5,8,11H2,1H3,(H,29,30)(H2,26,27,28,31)/t20-,23-/m0/s1
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n/an/a 0.262n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157701
PNG
(US9023865, 542)
Show SMILES COC[C@@H](NC(=O)Nc1ncc2c(n[nH]c2c1F)-c1ccnc(C)c1)c1ccccc1
Show InChI InChI=1S/C22H21FN6O2/c1-13-10-15(8-9-24-13)19-16-11-25-21(18(23)20(16)29-28-19)27-22(30)26-17(12-31-2)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3,(H,28,29)(H2,25,26,27,30)/t17-/m1/s1
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n/an/a 0.269n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157702
PNG
(US9023865, 543)
Show SMILES COC[C@@H](NC(=O)Nc1ncc2c(n[nH]c2c1F)-c1ccnc(F)c1)c1ccccc1
Show InChI InChI=1S/C21H18F2N6O2/c1-31-11-15(12-5-3-2-4-6-12)26-21(30)27-20-17(23)19-14(10-25-20)18(28-29-19)13-7-8-24-16(22)9-13/h2-10,15H,11H2,1H3,(H,28,29)(H2,25,26,27,30)/t15-/m1/s1
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n/an/a 0.272n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM275140
PNG
(1-[(3R,4S) or (3S, 4R)-1- methyl-4-(2- methylpheny...)
Show SMILES CN1C[C@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)[C@H](C1)c1ccccc1C
Show InChI InChI=1S/C25H27N7O/c1-16-6-4-5-7-20(16)21-14-31(3)15-22(21)29-25(33)30-24-11-18-12-28-32(23(18)13-27-24)19-8-9-26-17(2)10-19/h4-13,21-22H,14-15H2,1-3H3,(H2,27,29,30,33)/t21-,22+/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9884048 (2018)

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


(Homo sapiens (Human))
BDBM50437408
PNG
(CHEMBL2408790 | US9023865, 2)
Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1
Show InChI InChI=1S/C26H28FN7O2/c1-16-11-17(8-9-28-16)25-19-13-29-24(12-22(19)32-33-25)31-26(35)30-18-5-4-10-34(14-18)15-20-21(27)6-3-7-23(20)36-2/h3,6-9,11-13,18H,4-5,10,14-15H2,1-2H3,(H,32,33)(H2,29,30,31,35)/t18-/m1/s1
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n/an/a 0.286n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157521
PNG
(US9023865, 362)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H](CO)c3cccc4cc[nH]c34)ncc12
Show InChI InChI=1S/C23H21N7O2/c1-13-9-15(6-7-24-13)22-17-11-26-20(10-18(17)29-30-22)28-23(32)27-19(12-31)16-4-2-3-14-5-8-25-21(14)16/h2-11,19,25,31H,12H2,1H3,(H,29,30)(H2,26,27,28,32)/t19-/m1/s1
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n/an/a 0.288n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277376
PNG
(US10072025, Example 3-10 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-6-31(11-15-36(16-12-31)29(40)42-30(3,4)5)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(21(2)20-22)28(39)35-14-7-18-41-19-17-35/h8-10,13,20H,6-7,11-12,14-19H2,1-5H3,(H,32,38)(H,33,34)
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n/an/a 0.290n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277352
PNG
(US10072025, Example 2-30 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc3c(CN(C4CCN(C)CC4)S3(=O)=O)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H43N7O5S/c1-6-31(12-17-36(18-13-31)29(40)43-30(2,3)4)38-24-9-14-32-28(39)26(24)27(34-38)33-22-7-8-25-21(19-22)20-37(44(25,41)42)23-10-15-35(5)16-11-23/h7-9,14,19,23H,6,10-13,15-18,20H2,1-5H3,(H,32,39)(H,33,34)
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n/an/a 0.290n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

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


(Homo sapiens (Human))
BDBM157641
PNG
(US9023865, 482)
Show SMILES CN(C)C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C23H25N7O/c1-15-11-17(9-10-24-15)22-18-13-25-21(12-19(18)28-29-22)27-23(31)26-20(14-30(2)3)16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,28,29)(H2,25,26,27,31)/t20-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157185
PNG
(US9023865, 31)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cc(C)nc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C22H22N6O/c1-13-9-17(10-14(2)24-13)21-18-12-23-20(11-19(18)27-28-21)26-22(29)25-15(3)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,27,28)(H2,23,25,26,29)/t15-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157688
PNG
(US9023865, 529)
Show SMILES COc1ccccc1CNC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1
Show InChI InChI=1S/C21H20N6O2/c1-13-9-14(7-8-22-13)20-16-12-23-19(10-17(16)26-27-20)25-21(28)24-11-15-5-3-4-6-18(15)29-2/h3-10,12H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28)
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n/an/a 0.293n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM157173
PNG
(US9023865, 19)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClN6O/c1-12-9-15(7-8-23-12)20-17-11-24-19(10-18(17)27-28-20)26-21(29)25-13(2)14-3-5-16(22)6-4-14/h3-11,13H,1-2H3,(H,27,28)(H2,24,25,26,29)/t13-/m1/s1
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n/an/a 0.296n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157772
PNG
(US9023865, 613)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nn(C)cc4c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C24H23N7O2/c1-31-13-17-10-16(8-9-19(17)30-31)23-18-12-25-22(11-20(18)28-29-23)27-24(32)26-21(14-33-2)15-6-4-3-5-7-15/h3-13,21H,14H2,1-2H3,(H,28,29)(H2,25,26,27,32)/t21-/m1/s1
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n/an/a 0.297n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157697
PNG
(US9023865, 538)
Show SMILES COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1
Show InChI InChI=1S/C22H22N6O2/c1-14-10-16(8-9-23-14)21-17-12-24-20(11-18(17)27-28-21)26-22(29)25-19(13-30-2)15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,28)(H2,24,25,26,29)/t19-/m1/s1
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n/an/a 0.298n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9023865 (2015)


BindingDB Entry DOI: 10.7270/Q2PN94CC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277372
PNG
(US10072025, Example 3-6 | tert-butyl 4-ethyl-4-[3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4CC(C3)O4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)29(40)42-30(3,4)5)37-24-9-12-32-27(38)25(24)26(34-37)33-20-7-8-23(19(2)15-20)28(39)36-17-21-16-22(18-36)41-21/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)
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n/an/a 0.300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
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