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Compile Data Set for Download or QSAR

Found 1384 hits with Last Name = 'fuller' and Initial = 'p'   
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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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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277336
PNG
(US10072025, Example 2-14 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)28(40)42-29(3,4)5)37-23-9-12-32-26(38)24(23)25(34-37)33-21-7-8-22(20(2)15-21)27(39)36-16-30(17-36)18-41-19-30/h7-9,12,15H,6,10-11,13-14,16-19H2,1-5H3,(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)


Article DOI: 10.1016/j.bmcl.2006.07.061
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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277344
PNG
(US10072025, Example 2-22 | tert-butyl 4-(3-(4-((1S...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)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)36-17-22-16-21(36)18-41-22/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)/t21-,22-/m0/s1
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n/an/a 0.360n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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 0.360n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277331
PNG
(US10072025, Example 2-11 | US10072025, Example 2-9...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5/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)34-15-17-40-18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.370n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277326
PNG
(US10072025, Example 2-4 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)C2CCN(C)CC2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H42N6O3/c1-6-30(14-19-35(20-15-30)28(38)39-29(2,3)4)36-24-11-16-31-27(37)25(24)26(33-36)32-23-9-7-21(8-10-23)22-12-17-34(5)18-13-22/h7-11,16,22H,6,12-15,17-20H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.370n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277331
PNG
(US10072025, Example 2-11 | US10072025, Example 2-9...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5/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)34-15-17-40-18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.370n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277362
PNG
(US10072025, Example 2-40 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccnc(F)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C23H29FN6O3/c1-5-23(8-12-29(13-9-23)21(32)33-22(2,3)4)30-16-7-11-26-20(31)18(16)19(28-30)27-15-6-10-25-17(24)14-15/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,26,31)(H,25,27,28)
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n/an/a 0.380n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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 0.400n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277337
PNG
(US10072025, Example 2-15 | tert-butyl 4-(3-((4- ((...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@@H]3CO4)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)36-17-22-16-21(36)18-41-22/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)/t21-,22-/m1/s1
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n/an/a 0.400n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277336
PNG
(US10072025, Example 2-14 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)28(40)42-29(3,4)5)37-23-9-12-32-26(38)24(23)25(34-37)33-21-7-8-22(20(2)15-21)27(39)36-16-30(17-36)18-41-19-30/h7-9,12,15H,6,10-11,13-14,16-19H2,1-5H3,(H,32,38)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277337
PNG
(US10072025, Example 2-15 | tert-butyl 4-(3-((4- ((...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@@H]3CO4)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)36-17-22-16-21(36)18-41-22/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)/t21-,22-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277344
PNG
(US10072025, Example 2-22 | tert-butyl 4-(3-(4-((1S...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)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)36-17-22-16-21(36)18-41-22/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)/t21-,22-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277323
PNG
(US10072025, Example 2-1 | tert-butyl 4-(3-((4-(8-o...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4CCC(C3)O4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H42N6O5/c1-6-32(12-15-36(16-13-32)30(41)43-31(3,4)5)38-25-11-14-33-28(39)26(25)27(35-38)34-21-7-10-24(20(2)17-21)29(40)37-18-22-8-9-23(19-37)42-22/h7,10-11,14,17,22-23H,6,8-9,12-13,15-16,18-19H2,1-5H3,(H,33,39)(H,34,35)
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n/an/a 0.470n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277346
PNG
(US10072025, Example 2-24 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCc1cc(Nc2nn(c3cc[nH]c(=O)c23)C2(CC)CCN(CC2)C(=O)OC(C)(C)C)ccc1C(=O)N1CCOCC1
Show InChI InChI=1S/C31H42N6O5/c1-6-21-20-22(8-9-23(21)28(39)35-16-18-41-19-17-35)33-26-25-24(10-13-32-27(25)38)37(34-26)31(7-2)11-14-36(15-12-31)29(40)42-30(3,4)5/h8-10,13,20H,6-7,11-12,14-19H2,1-5H3,(H,32,38)(H,33,34)
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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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277331
PNG
(US10072025, Example 2-11 | US10072025, Example 2-9...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5/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)34-15-17-40-18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277331
PNG
(US10072025, Example 2-11 | US10072025, Example 2-9...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5/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)34-15-17-40-18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277323
PNG
(US10072025, Example 2-1 | tert-butyl 4-(3-((4-(8-o...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4CCC(C3)O4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H42N6O5/c1-6-32(12-15-36(16-13-32)30(41)43-31(3,4)5)38-25-11-14-33-28(39)26(25)27(35-38)34-21-7-10-24(20(2)17-21)29(40)37-18-22-8-9-23(19-37)42-22/h7,10-11,14,17,22-23H,6,8-9,12-13,15-16,18-19H2,1-5H3,(H,33,39)(H,34,35)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359544
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...)
Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F
Show InChI InChI=1S/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41)
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Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359569
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCn3ncnc3C2)c(F)c1
Show InChI InChI=1S/C31H25ClF4N6O4/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)25(21)28(44)42-23-13-16(27(43)40-10-11-41-24(14-40)37-15-38-41)4-7-19(23)26(39-42)18-6-5-17(29(45)46)12-22(18)33/h1-3,5-6,12,15-16H,4,7-11,13-14H2,(H,45,46)
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Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359568
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES Cn1cc2CN(CCc2n1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1S/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47)
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Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359566
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES Cn1ncc2CN(Cc12)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1S/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46)
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Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277328
PNG
((S)-tert-butyl 4-ethyl-4-(3- ((3-methyl-4-(3- meth...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-7-31(11-14-35(15-12-31)29(40)42-30(4,5)6)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(20(2)18-22)28(39)36-16-17-41-19-21(36)3/h8-10,13,18,21H,7,11-12,14-17,19H2,1-6H3,(H,32,38)(H,33,34)/t21-/m0/s1
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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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277350
PNG
((R)-tert-butyl-4-ethyl-4-(3- (3-methyl-4-(3- methy...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-7-31(11-14-35(15-12-31)29(40)42-30(4,5)6)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(20(2)18-22)28(39)36-16-17-41-19-21(36)3/h8-10,13,18,21H,7,11-12,14-17,19H2,1-6H3,(H,32,38)(H,33,34)/t21-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277328
PNG
((S)-tert-butyl 4-ethyl-4-(3- ((3-methyl-4-(3- meth...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-7-31(11-14-35(15-12-31)29(40)42-30(4,5)6)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(20(2)18-22)28(39)36-16-17-41-19-21(36)3/h8-10,13,18,21H,7,11-12,14-17,19H2,1-6H3,(H,32,38)(H,33,34)/t21-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277373
PNG
(US10072025, Example 3-7 | tert-butyl 4-{3-[(4- {[(...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H44N6O5/c1-8-32(12-15-36(16-13-32)30(41)43-31(5,6)7)38-25-11-14-33-28(39)26(25)27(35-38)34-23-9-10-24(20(2)17-23)29(40)37-18-21(3)42-22(4)19-37/h9-11,14,17,21-22H,8,12-13,15-16,18-19H2,1-7H3,(H,33,39)(H,34,35)/t21-,22-/m0/s1
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n/an/a 0.520n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277335
PNG
(US10072025, Example 2-13 | tert-butyl 4-(3-((4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C4CCC3COC4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H42N6O5/c1-6-32(12-15-36(16-13-32)30(41)43-31(3,4)5)38-25-11-14-33-28(39)26(25)27(35-38)34-21-7-10-24(20(2)17-21)29(40)37-22-8-9-23(37)19-42-18-22/h7,10-11,14,17,22-23H,6,8-9,12-13,15-16,18-19H2,1-5H3,(H,33,39)(H,34,35)
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n/an/a 0.520n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277339
PNG
(US10072025, Example 2-17 | tert-butyl 4-(3-((3- (c...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2cccc(CC#N)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H32N6O3/c1-5-26(11-15-31(16-12-26)24(34)35-25(2,3)4)32-20-10-14-28-23(33)21(20)22(30-32)29-19-8-6-7-18(17-19)9-13-27/h6-8,10,14,17H,5,9,11-12,15-16H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.530n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277385
PNG
(US10072025, Example 3-19 | US10072025, Example 3-2...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC(C)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H44N6O5/c1-7-32(11-14-36(15-12-32)30(41)43-31(4,5)6)38-25-10-13-33-28(39)26(25)27(35-38)34-23-8-9-24(22(3)18-23)29(40)37-16-17-42-20-21(2)19-37/h8-10,13,18,21H,7,11-12,14-17,19-20H2,1-6H3,(H,33,39)(H,34,35)
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n/an/a 0.530n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277327
PNG
(US10072025, Example 2-5 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc3c(CN(C4CCOCC4)S3(=O)=O)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O6S/c1-5-30(11-14-34(15-12-30)28(38)42-29(2,3)4)36-23-8-13-31-27(37)25(23)26(33-36)32-21-6-7-24-20(18-21)19-35(43(24,39)40)22-9-16-41-17-10-22/h6-8,13,18,22H,5,9-12,14-17,19H2,1-4H3,(H,31,37)(H,32,33)
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n/an/a 0.540n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277350
PNG
((R)-tert-butyl-4-ethyl-4-(3- (3-methyl-4-(3- methy...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-7-31(11-14-35(15-12-31)29(40)42-30(4,5)6)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(20(2)18-22)28(39)36-16-17-41-19-21(36)3/h8-10,13,18,21H,7,11-12,14-17,19H2,1-6H3,(H,32,38)(H,33,34)/t21-/m1/s1
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n/an/a 0.540n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277335
PNG
(US10072025, Example 2-13 | tert-butyl 4-(3-((4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C4CCC3COC4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H42N6O5/c1-6-32(12-15-36(16-13-32)30(41)43-31(3,4)5)38-25-11-14-33-28(39)26(25)27(35-38)34-21-7-10-24(20(2)17-21)29(40)37-22-8-9-23(37)19-42-18-22/h7,10-11,14,17,22-23H,6,8-9,12-13,15-16,18-19H2,1-5H3,(H,33,39)(H,34,35)
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n/an/a 0.540n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277378
PNG
(US10072025, Example 3-12 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCC(CC3)N3CCSCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C35H49N7O4S/c1-6-35(12-17-41(18-13-35)33(45)46-34(3,4)5)42-28-9-14-36-31(43)29(28)30(38-42)37-25-7-8-27(24(2)23-25)32(44)40-15-10-26(11-16-40)39-19-21-47-22-20-39/h7-9,14,23,26H,6,10-13,15-22H2,1-5H3,(H,36,43)(H,37,38)
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n/an/a 0.560n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277334
PNG
(US10072025, Example 2-12 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C29H37FN6O5/c1-5-29(9-12-35(13-10-29)27(39)41-28(2,3)4)36-22-8-11-31-25(37)23(22)24(33-36)32-19-6-7-20(21(30)18-19)26(38)34-14-16-40-17-15-34/h6-8,11,18H,5,9-10,12-17H2,1-4H3,(H,31,37)(H,32,33)
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n/an/a 0.560n/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)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277326
PNG
(US10072025, Example 2-4 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)C2CCN(C)CC2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H42N6O3/c1-6-30(14-19-35(20-15-30)28(38)39-29(2,3)4)36-24-11-16-31-27(37)25(24)26(33-36)32-23-9-7-21(8-10-23)22-12-17-34(5)18-13-22/h7-11,16,22H,6,12-15,17-20H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.560n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277340
PNG
(US10072025, Example 2-18 | tert-butyl 4-(3-(4-((3S...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3[C@@H](C)COC[C@H]3C)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C32H44N6O5/c1-8-32(12-15-36(16-13-32)30(41)43-31(5,6)7)38-25-11-14-33-28(39)26(25)27(35-38)34-23-9-10-24(20(2)17-23)29(40)37-21(3)18-42-19-22(37)4/h9-11,14,17,21-22H,8,12-13,15-16,18-19H2,1-7H3,(H,33,39)(H,34,35)/t21-,22+
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n/an/a 0.570n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277330
PNG
((5)-tert-butyl-4-ethyl-4-(3- (3-methyl-4-(2- methy...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCO[C@@H](C)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-7-31(11-14-35(15-12-31)29(40)42-30(4,5)6)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(20(2)18-22)28(39)36-16-17-41-21(3)19-36/h8-10,13,18,21H,7,11-12,14-17,19H2,1-6H3,(H,32,38)(H,33,34)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


Article DOI: 10.1016/j.bmcl.2006.07.061
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359543
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCC3(CCCO3)C2)c(F)c1
Show InChI InChI=1S/C33H30ClF4N3O5/c34-23-4-1-3-22(32(10-11-32)33(36,37)38)26(23)29(43)41-25-16-18(28(42)40-13-12-31(17-40)9-2-14-46-31)5-8-21(25)27(39-41)20-7-6-19(30(44)45)15-24(20)35/h1,3-4,6-7,15,18H,2,5,8-14,16-17H2,(H,44,45)
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n/an/a 0.600n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359545
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1S/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43)
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n/an/a 0.600n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM359548
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...)
Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F
Show InChI InChI=1S/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42)
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n/an/a 0.600n/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
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