Compile Data Set for Download or QSAR

Found 629 hits with Last Name = 'molinari' and Initial = 'd'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277322 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275221 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277377 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277320 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277366 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277377 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277367 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275295 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275140 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277352 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277376 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277372 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277336 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275404 (1-[(3R)-1-(2,6- difluorobenzyl)pyrrolidin-3- yl]-3...) Show SMILES Cc1cc(ccn1)-n1ncc2cc(NC(=O)N[C@@H]3CCN(Cc4c(F)cccc4F)C3)ncc12 |r| Show InChI InChI=1S/C24H23F2N7O/c1-15-9-18(5-7-27-15)33-22-12-28-23(10-16(22)11-29-33)31-24(34)30-17-6-8-32(13-17)14-19-20(25)3-2-4-21(19)26/h2-5,7,9-12,17H,6,8,13-14H2,1H3,(H2,28,30,31,34)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275313 (1-[(1S)-2-hydroxy-2-methyl-1- phenylpropyl]-3[-1-(...) Show SMILES Cn1cc2cc(ccc2n1)-n1ncc2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)ncc12 |r| Show InChI InChI=1S/C25H25N7O2/c1-25(2,34)23(16-7-5-4-6-8-16)29-24(33)28-22-12-17-13-27-32(21(17)14-26-22)19-9-10-20-18(11-19)15-31(3)30-20/h4-15,23,34H,1-3H3,(H2,26,28,29,33)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277352 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277344 (US10072025, Example 2-22 | tert-butyl 4-(3-(4-((1S...) Show SMILES [H][C@]12CN(C(=O)c3ccc(Nc4nn(c5cc[nH]c(=O)c45)C4(CC)CCN(CC4)C(=O)OC(C)(C)C)cc3C)[C@]([H])(CO1)C2 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277331 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277331 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277326 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277362 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277320 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277337 (US10072025, Example 2-15 | tert-butyl 4-(3-((4- ((...) Show SMILES [H][C@@]12CN(C(=O)c3ccc(Nc4nn(c5cc[nH]c(=O)c45)C4(CC)CCN(CC4)C(=O)OC(C)(C)C)cc3C)[C@@]([H])(CO1)C2 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277336 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277376 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277372 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277337 (US10072025, Example 2-15 | tert-butyl 4-(3-((4- ((...) Show SMILES [H][C@@]12CN(C(=O)c3ccc(Nc4nn(c5cc[nH]c(=O)c45)C4(CC)CCN(CC4)C(=O)OC(C)(C)C)cc3C)[C@@]([H])(CO1)C2 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277344 (US10072025, Example 2-22 | tert-butyl 4-(3-(4-((1S...) Show SMILES [H][C@]12CN(C(=O)c3ccc(Nc4nn(c5cc[nH]c(=O)c45)C4(CC)CCN(CC4)C(=O)OC(C)(C)C)cc3C)[C@]([H])(CO1)C2 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275136 (N-{3-[({[1-(2- methylpyridin-4-yl)-1H- pyrazolo[3,...) Show SMILES Cc1cc(ccn1)-n1ncc2cc(NC(=O)NCc3cccc(NS(C)(=O)=O)c3)ncc12 Show InChI InChI=1S/C21H21N7O3S/c1-14-8-18(6-7-22-14)28-19-13-23-20(10-16(19)12-25-28)26-21(29)24-11-15-4-3-5-17(9-15)27-32(2,30)31/h3-10,12-13,27H,11H2,1-2H3,(H2,23,24,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277331 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277331 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277323 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277346 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277323 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359544 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					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...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359566 ((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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					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...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359568 ((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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					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...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359569 ((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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					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...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275145 (1-(3-chlorobenzyl)-3-(1- pyridin-4-yl-1H- pyrazolo...) Show SMILES Clc1cccc(CNC(=O)Nc2cc3cnn(-c4ccncc4)c3cn2)c1 Show InChI InChI=1S/C19H15ClN6O/c20-15-3-1-2-13(8-15)10-23-19(27)25-18-9-14-11-24-26(17(14)12-22-18)16-4-6-21-7-5-16/h1-9,11-12H,10H2,(H2,22,23,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275207 (1-[(2S,3S,4R)-1,2-dimethyl- 4-(2-methylphenyl)- py...) Show SMILES C[C@H]1[C@@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)[C@@H](CN1C)c1ccccc1C |r| Show InChI InChI=1S/C26H29N7O/c1-16-7-5-6-8-21(16)22-15-32(4)18(3)25(22)31-26(34)30-24-12-19-13-29-33(23(19)14-28-24)20-9-10-27-17(2)11-20/h5-14,18,22,25H,15H2,1-4H3,(H2,28,30,31,34)/t18-,22-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277350 ((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 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277328 ((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 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277328 ((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 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275297 (1-[1-(2-methylpyridin-4-yl)- 1H-pyrazolo[3,4-c]pyr...) Show SMILES CN1C[C@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)[C@H](C1)c1ccccc1C(F)(F)F |r| Show InChI InChI=1S/C25H24F3N7O/c1-15-9-17(7-8-29-15)35-22-12-30-23(10-16(22)11-31-35)33-24(36)32-21-14-34(2)13-19(21)18-5-3-4-6-20(18)25(26,27)28/h3-12,19,21H,13-14H2,1-2H3,(H2,30,32,33,36)/t19-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277373 (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 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277335 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM275162 (1-[(3R)-1-(2-fluoro-6- methoxybenzyl)piperidin-3- ...) Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)Nc1cc2cnn(-c3ccnc(C)c3)c2cn1 |r| Show InChI InChI=1S/C26H28FN7O2/c1-17-11-20(8-9-28-17)34-23-14-29-25(12-18(23)13-30-34)32-26(35)31-19-5-4-10-33(15-19)16-21-22(27)6-3-7-24(21)36-2/h3,6-9,11-14,19H,4-5,10,15-16H2,1-2H3,(H2,29,31,32,35)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29G5PT5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277339 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM277385 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent									US Patent US10072025 (2018) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM277350 ((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 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	25
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) BindingDB Entry DOI: 10.7270/Q2KS6TKN
					More data for this Ligand-Target Pair

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