Compile Data Set for Download or QSAR

Found 3791 hits with Last Name = 'siu' and Initial = 't'   

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))	BDBM229018 (US9328099, 11-2) Show SMILES NC(=O)c1cn(nc1Nc1ccc(nc1)-c1cn[nH]c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F Show InChI InChI=1S/C22H22F3N9O3/c23-22(24,25)13-37-20(36)33-7-4-21(3-6-26,5-8-33)34-12-16(18(27)35)19(32-34)31-15-1-2-17(28-11-15)14-9-29-30-10-14/h1-2,9-12H,3-5,7-8,13H2,(H2,27,35)(H,29,30)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0100	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229453 (US9328099, 40-85) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)NCC(F)(F)F Show InChI InChI=1S/C21H23F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)30-18-16(17(28)33)11-32(31-18)20(9-10-27)7-5-13(6-8-20)29-12-21(24,25)26/h1-4,11,13,19,29H,5-9,12H2,(H2,28,33)(H,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50250920 (CHEMBL4078799) Show SMILES Cn1cc(cn1)-c1ccc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc1 |r| Show InChI InChI=1S/C20H21N7O2/c1-26-10-15(9-23-26)13-2-4-16(5-3-13)24-20-17(19(22)28)11-27(25-20)18-12-29-7-6-14(18)8-21/h2-5,9-11,14,18H,6-7,12H2,1H3,(H2,22,28)(H,24,25)/t14-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...				J Med Chem 60: 9676-9690 (2017) Article DOI: 10.1021/acs.jmedchem.7b01135 BindingDB Entry DOI: 10.7270/Q20867RD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM228240 (US9328099, 40-63) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(F)cc1F |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.49,-5.07,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-5.54,1.36,;-6.87,.59,;-5.54,2.9,;-4.21,3.67,;-4.21,5.21,)| Show InChI InChI=1S/C23H22F3N7O/c24-14-1-2-19(18(25)11-14)30-15-3-6-23(7-4-15,8-9-27)33-13-17(21(28)34)22(32-33)31-16-5-10-29-20(26)12-16/h1-2,5,10-13,15,30H,3-4,6-8H2,(H2,28,34)(H,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229484 (US9328099, 41-10) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccccc1Cl |(-6.09,3.23,;-4.75,4,;-4.75,5.54,;-3.42,3.23,;-1.95,3.71,;-1.05,2.46,;-1.95,1.22,;-3.42,1.69,;-4.75,.92,;-4.75,-.62,;-3.42,-1.39,;-3.42,-2.93,;-4.75,-3.7,;-6.09,-2.93,;-7.42,-3.7,;-6.09,-1.39,;.49,2.46,;1.26,3.79,;2.8,3.79,;4.34,3.79,;-.28,1.13,;.49,-.21,;2.03,-.21,;2.8,1.13,;2.03,2.46,;2.8,-1.54,;4.34,-1.54,;5.11,-2.87,;4.34,-4.21,;5.11,-5.54,;6.65,-5.54,;7.42,-4.21,;6.65,-2.87,;7.42,-1.54,)| Show InChI InChI=1S/C24H25ClFN7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229016 (US9328099, 11-1) Show SMILES Cn1cc(cn1)-c1ccc(Nc2nn(cc2C(N)=O)C2(CC#N)CCN(CC2)C(=O)OCC(F)(F)F)cn1 Show InChI InChI=1S/C23H24F3N9O3/c1-33-12-15(10-30-33)18-3-2-16(11-29-18)31-20-17(19(28)36)13-35(32-20)22(4-7-27)5-8-34(9-6-22)21(37)38-14-23(24,25)26/h2-3,10-13H,4-6,8-9,14H2,1H3,(H2,28,36)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237881 (US9394282, 9-16) Show SMILES C[C@@](O)(C(F)F)c1ccc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc1 |r| Show InChI InChI=1S/C19H21F2N5O3/c1-19(28,18(20)21)12-2-4-13(5-3-12)24-17-14(16(23)27)9-26(25-17)15-10-29-7-6-11(15)8-22/h2-5,9,11,15,18,28H,6-7,10H2,1H3,(H2,23,27)(H,24,25)/t11-,15+,19+/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	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
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 US9394282 (2016) BindingDB Entry DOI: 10.7270/Q2J10233
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229418 (US9328099, 40-33) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(F)cc1F |(3.9,-5.21,;4.67,-3.88,;6.21,-3.88,;3.9,-2.55,;4.37,-1.08,;3.13,-.18,;1.88,-1.08,;2.36,-2.55,;1.27,-3.64,;-.22,-3.24,;-.62,-1.75,;-2.1,-1.35,;-3.19,-2.44,;-2.8,-3.93,;-3.88,-5.02,;-1.31,-4.33,;3.13,1.36,;4.46,2.13,;4.46,3.67,;4.46,5.21,;1.79,.59,;.46,1.36,;.46,2.9,;1.79,3.67,;3.13,2.9,;-.87,3.67,;-2.21,2.9,;-2.21,1.36,;-3.54,.59,;-4.87,1.36,;-6.21,.59,;-4.87,2.9,;-3.54,3.67,;-3.54,5.21,)| Show InChI InChI=1S/C23H22F3N7O/c24-14-1-2-19(18(25)11-14)30-15-3-6-23(7-4-15,8-9-27)33-13-17(21(28)34)22(32-33)31-16-5-10-29-20(26)12-16/h1-2,5,10-13,15,30H,3-4,6-8H2,(H2,28,34)(H,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229507 (US9328099, 46) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@]1(CC#N)CCN(C[C@@H]1F)C(=O)OCC(F)F |r| Show InChI InChI=1S/C19H19F4N7O3/c20-13-9-29(18(32)33-10-14(21)22)6-3-19(13,2-4-24)30-8-12(16(25)31)17(28-30)27-11-1-5-26-15(23)7-11/h1,5,7-8,13-14H,2-3,6,9-10H2,(H2,25,31)(H,26,27,28)/t13-,19+/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	0.0300	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50250934 (CHEMBL4066906) Show SMILES C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn(cc3C(N)=O)[C@H]3COCC[C@@H]3C#N)cc12 |r| Show InChI InChI=1S/C18H20N6O4S/c1-10-13-6-12(2-3-16(13)29(26,27)23-10)21-18-14(17(20)25)8-24(22-18)15-9-28-5-4-11(15)7-19/h2-3,6,8,10-11,15,23H,4-5,9H2,1H3,(H2,20,25)(H,21,22)/t10-,11+,15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...				J Med Chem 60: 9676-9690 (2017) Article DOI: 10.1021/acs.jmedchem.7b01135 BindingDB Entry DOI: 10.7270/Q20867RD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229452 (US9328099, 40-84) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)NCC(F)F Show InChI InChI=1S/C21H24F4N6O3S/c22-17(23)11-28-13-5-7-21(8-6-13,9-10-26)31-12-16(18(27)32)19(30-31)29-14-1-3-15(4-2-14)35(33,34)20(24)25/h1-4,12-13,17,20,28H,5-9,11H2,(H2,27,32)(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	0.0400	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM147758 (US8962608, 28-76) Show SMILES C[C@@](O)(c1ccc(Nc2nn(cc2C(N)=O)[C@H]2CC[C@H](C[C@@H]2C#N)N2CCC2)cc1)C(F)(F)F |r| Show InChI InChI=1S/C23H27F3N6O2/c1-22(34,23(24,25)26)15-3-5-16(6-4-15)29-21-18(20(28)33)13-32(30-21)19-8-7-17(11-14(19)12-27)31-9-2-10-31/h3-6,13-14,17,19,34H,2,7-11H2,1H3,(H2,28,33)(H,29,30)/t14-,17-,19+,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
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 US8962608 (2015) BindingDB Entry DOI: 10.7270/Q2J101W0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229406 (US9328099, 40-17) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccccc1F |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.55,-5.02,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-5.54,1.36,;-5.54,2.9,;-4.21,3.67,;-4.21,5.21,)| Show InChI InChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)32-14-17(21(27)33)22(31-32)30-16-7-12-28-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229159 (US9328099, 22-70) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2cccc(O)c2)CC1 Show InChI InChI=1S/C23H24FN7O2/c24-20-13-17(4-9-27-20)28-22-19(21(26)33)15-31(29-22)23(5-8-25)6-10-30(11-7-23)14-16-2-1-3-18(32)12-16/h1-4,9,12-13,15,32H,5-7,10-11,14H2,(H2,26,33)(H,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229460 (US9328099, 40-92) Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCC(CC1)NCc1ccccc1 Show InChI InChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237874 (US9394282, 9-9) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r| Show InChI InChI=1S/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...				J Med Chem 60: 9676-9690 (2017) Article DOI: 10.1021/acs.jmedchem.7b01135 BindingDB Entry DOI: 10.7270/Q20867RD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237899 (US9394282, 9-34) Show SMILES CN(C)C(=O)c1ccc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc1 |r| Show InChI InChI=1S/C19H22N6O3/c1-24(2)19(27)12-3-5-14(6-4-12)22-18-15(17(21)26)10-25(23-18)16-11-28-8-7-13(16)9-20/h3-6,10,13,16H,7-8,11H2,1-2H3,(H2,21,26)(H,22,23)/t13-,16+/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	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
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 US9394282 (2016) BindingDB Entry DOI: 10.7270/Q2J10233
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM228241 (US9328099, 40-64) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1cccc(F)c1 |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.49,-5.07,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-5.54,1.36,;-5.54,2.9,;-6.87,3.67,;-4.21,3.67,)| Show InChI InChI=1S/C23H23F2N7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM228958 (US9328099, 6-4) Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CC#N)([C@H](F)C1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 |r| Show InChI InChI=1S/C22H26F2N6O3/c1-21(2,3)33-20(32)29-11-9-22(8-10-25,17(24)13-29)30-12-16(18(26)31)19(28-30)27-15-6-4-14(23)5-7-15/h4-7,12,17H,8-9,11,13H2,1-3H3,(H2,26,31)(H,27,28)/t17-,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	0.0500	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229502 (US9328099, 43-4) Show SMILES CC(F)(F)C(=O)N1CC[C@](CC#N)([C@@H](F)C1)n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1 |r| Show InChI InChI=1S/C19H19F4N7O2/c1-18(22,23)17(32)29-7-5-19(4-6-24,13(20)10-29)30-9-12(15(25)31)16(28-30)27-11-2-3-14(21)26-8-11/h2-3,8-9,13H,4-5,7,10H2,1H3,(H2,25,31)(H,27,28)/t13-,19+/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	0.0500	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237882 (US9394282, 9-17) Show SMILES C[C@](O)(C(F)F)c1ccc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc1 |r| Show InChI InChI=1S/C19H21F2N5O3/c1-19(28,18(20)21)12-2-4-13(5-3-12)24-17-14(16(23)27)9-26(25-17)15-10-29-7-6-11(15)8-22/h2-5,9,11,15,18,28H,6-7,10H2,1H3,(H2,23,27)(H,24,25)/t11-,15+,19-/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	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
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 US9394282 (2016) BindingDB Entry DOI: 10.7270/Q2J10233
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229469 (US9328099, 40-102) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)Nc1ccccc1 Show InChI InChI=1S/C25H26F2N6O3S/c26-24(27)37(35,36)20-8-6-18(7-9-20)31-23-21(22(29)34)16-33(32-23)25(14-15-28)12-10-19(11-13-25)30-17-4-2-1-3-5-17/h1-9,16,19,24,30H,10-14H2,(H2,29,34)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50250922 (CHEMBL4096821) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)-n1ccnn1)[C@H]1COCC[C@@H]1C#N |r| Show InChI InChI=1S/C18H18N8O2/c19-9-12-5-8-28-11-16(12)26-10-15(17(20)27)18(23-26)22-13-1-3-14(4-2-13)25-7-6-21-24-25/h1-4,6-7,10,12,16H,5,8,11H2,(H2,20,27)(H,22,23)/t12-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...				J Med Chem 60: 9676-9690 (2017) Article DOI: 10.1021/acs.jmedchem.7b01135 BindingDB Entry DOI: 10.7270/Q20867RD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM228238 (US9328099, 40-61) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(Cl)cc1 |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.49,-5.07,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-4.21,3.67,;-5.54,2.9,;-5.54,1.36,;-6.87,.59,;-4.21,.59,;-2.87,1.36,)| Show InChI InChI=1S/C23H23ClFN7O/c24-15-1-3-16(4-2-15)29-17-5-8-23(9-6-17,10-11-26)32-14-19(21(27)33)22(31-32)30-18-7-12-28-20(25)13-18/h1-4,7,12-14,17,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229454 (US9328099, 40-86) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccccc1 |(-7.09,2.62,;-5.61,3.02,;-5.21,4.51,;-4.52,1.93,;-3.05,2.41,;-2.15,1.16,;-3.05,-.09,;-4.52,.39,;-5.61,-.7,;-5.21,-2.19,;-6.3,-3.28,;-5.9,-4.76,;-4.41,-5.16,;-3.32,-4.07,;-1.83,-4.47,;-3.72,-2.58,;-.61,1.16,;-1.38,2.49,;-.61,3.83,;.16,5.16,;.16,2.49,;1.7,2.49,;2.47,1.16,;1.7,-.17,;.16,-.17,;4.01,1.16,;4.78,2.49,;6.32,2.49,;7.09,3.83,;6.32,5.16,;4.78,5.16,;4.01,3.83,)| Show InChI InChI=1S/C23H24FN7O/c24-20-14-18(8-13-27-20)29-22-19(21(26)32)15-31(30-22)23(11-12-25)9-6-17(7-10-23)28-16-4-2-1-3-5-16/h1-5,8,13-15,17,28H,6-7,9-11H2,(H2,26,32)(H,27,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229009 (US9328099, 10-3) Show SMILES NC(=O)c1cn(nc1Nc1ccc(nc1)C(O)C(F)(F)F)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F Show InChI InChI=1S/C21H21F6N7O4/c22-20(23,24)11-38-18(37)33-7-4-19(3-6-28,5-8-33)34-10-13(16(29)36)17(32-34)31-12-1-2-14(30-9-12)15(35)21(25,26)27/h1-2,9-10,15,35H,3-5,7-8,11H2,(H2,29,36)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM147774 (US8962608, 28-93) Show SMILES CC1(C)CN(C1)[C@H]1CC[C@@H]([C@H](C1)C#N)n1cc(C(N)=O)c(Nc2ccc(cc2)[C@H](O)C(F)(F)F)n1 |r| Show InChI InChI=1S/C24H29F3N6O2/c1-23(2)12-32(13-23)17-7-8-19(15(9-17)10-28)33-11-18(21(29)35)22(31-33)30-16-5-3-14(4-6-16)20(34)24(25,26)27/h3-6,11,15,17,19-20,34H,7-9,12-13H2,1-2H3,(H2,29,35)(H,30,31)/t15-,17+,19+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
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 US8962608 (2015) BindingDB Entry DOI: 10.7270/Q2J101W0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM228943 (US9328099, 3-51) Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCN(CC1)c1cccnc1F Show InChI InChI=1S/C22H21F2N7O/c23-15-3-5-16(6-4-15)28-21-17(20(26)32)14-31(29-21)22(7-10-25)8-12-30(13-9-22)18-2-1-11-27-19(18)24/h1-6,11,14H,7-9,12-13H2,(H2,26,32)(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	0.0600	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM147733 (US8962608, 28-44) Show SMILES CC1(C)CN(C1)[C@@H]1CC[C@@H]([C@H](C1)C#N)n1cc(C(N)=O)c(Nc2ccc(cc2)[C@H](O)C(F)(F)F)n1 |r| Show InChI InChI=1S/C24H29F3N6O2/c1-23(2)12-32(13-23)17-7-8-19(15(9-17)10-28)33-11-18(21(29)35)22(31-33)30-16-5-3-14(4-6-16)20(34)24(25,26)27/h3-6,11,15,17,19-20,34H,7-9,12-13H2,1-2H3,(H2,29,35)(H,30,31)/t15-,17-,19+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
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 US8962608 (2015) BindingDB Entry DOI: 10.7270/Q2J101W0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM147747 (US8962608, 28-61) Show SMILES CC1(C)CN(C1)[C@H]1CC[C@@H]([C@H](C1)C#N)n1cc(C(N)=O)c(Nc2ccc(cc2)[C@@H](O)C(F)(F)F)n1 |r| Show InChI InChI=1S/C24H29F3N6O2/c1-23(2)12-32(13-23)17-7-8-19(15(9-17)10-28)33-11-18(21(29)35)22(31-33)30-16-5-3-14(4-6-16)20(34)24(25,26)27/h3-6,11,15,17,19-20,34H,7-9,12-13H2,1-2H3,(H2,29,35)(H,30,31)/t15-,17+,19+,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
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 US8962608 (2015) BindingDB Entry DOI: 10.7270/Q2J101W0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM147752 (US8962608, 28-68) Show SMILES C[C@@](O)(c1ccc(Nc2nn(cc2C(N)=O)[C@H]2CC[C@@H](C[C@@H]2C#N)N2CC(C)(C)C2)cc1)C(F)(F)F |r| Show InChI InChI=1S/C25H31F3N6O2/c1-23(2)13-33(14-23)18-8-9-20(15(10-18)11-29)34-12-19(21(30)35)22(32-34)31-17-6-4-16(5-7-17)24(3,36)25(26,27)28/h4-7,12,15,18,20,36H,8-10,13-14H2,1-3H3,(H2,30,35)(H,31,32)/t15-,18+,20+,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
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 US8962608 (2015) BindingDB Entry DOI: 10.7270/Q2J101W0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229098 (US9328099, 22-9) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2ccccc2F)CC1 Show InChI InChI=1S/C23H23F2N7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50250923 (CHEMBL4072848 | US10766883, Ex-3) Show SMILES COc1cc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)ccc1C#N |r| Show InChI InChI=1S/C18H18N6O3/c1-26-16-6-13(3-2-12(16)8-20)22-18-14(17(21)25)9-24(23-18)15-10-27-5-4-11(15)7-19/h2-3,6,9,11,15H,4-5,10H2,1H3,(H2,21,25)(H,22,23)/t11-,15+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...				J Med Chem 60: 9676-9690 (2017) Article DOI: 10.1021/acs.jmedchem.7b01135 BindingDB Entry DOI: 10.7270/Q20867RD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237900 (US10766883, Comp. Ex-4 9-35 | US9394282, 9-35) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C#N)[C@H]1COCC[C@@H]1C#N |r| Show InChI InChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/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	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
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 US9394282 (2016) BindingDB Entry DOI: 10.7270/Q2J10233
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229099 (US9328099, 22-10) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2cccc(F)c2)CC1 Show InChI InChI=1S/C23H23F2N7O/c24-17-3-1-2-16(12-17)14-31-10-6-23(5-8-26,7-11-31)32-15-19(21(27)33)22(30-32)29-18-4-9-28-20(25)13-18/h1-4,9,12-13,15H,5-7,10-11,14H2,(H2,27,33)(H,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229200 (US9328099, 30-27) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)F Show InChI InChI=1S/C19H20F3N7O3/c20-14(21)11-32-18(31)28-7-3-19(2-5-23,4-8-28)29-10-13(16(24)30)17(27-29)26-12-1-6-25-15(22)9-12/h1,6,9-10,14H,2-4,7-8,11H2,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229414 (US9328099, 40-29) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1cccc(Cl)c1 |(3.9,-5.21,;4.67,-3.88,;6.21,-3.88,;3.9,-2.55,;4.37,-1.08,;3.13,-.18,;1.88,-1.08,;2.36,-2.55,;1.27,-3.64,;-.22,-3.24,;-.62,-1.75,;-2.1,-1.35,;-3.19,-2.44,;-2.8,-3.93,;-3.88,-5.02,;-1.31,-4.33,;3.13,1.36,;4.46,2.13,;4.46,3.67,;4.46,5.21,;1.79,.59,;.46,1.36,;.46,2.9,;1.79,3.67,;3.13,2.9,;-.87,3.67,;-2.21,2.9,;-2.21,1.36,;-3.54,.59,;-4.87,1.36,;-4.87,2.9,;-6.21,3.67,;-3.54,3.67,)| Show InChI InChI=1S/C23H23ClFN7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM374600 (2-{3-[3-amino-7-(1-methyl-1H-pyrazol-4-yl)-1H-inda...) Show SMILES Cn1cc(cn1)-c1cc(cc2c(N)n[nH]c12)-c1cccc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI InChI=1S/C30H28FN7O2/c1-30(2,3)19-8-17-12-34-38(29(40)26(17)24(31)11-19)25-7-5-6-20(23(25)15-39)16-9-21(18-13-33-37(4)14-18)27-22(10-16)28(32)36-35-27/h5-14,39H,15H2,1-4H3,(H3,32,35,36)	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	0.0730	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Btk enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (lime-resolved fluorescence resonance energy transfer) assay...				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2833VB3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229471 (US9328099, 40-105) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)N1CC(F)C1 Show InChI InChI=1S/C22H25F3N6O3S/c23-14-11-30(12-14)16-5-7-22(8-6-16,9-10-26)31-13-18(19(27)32)20(29-31)28-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,13-14,16,21H,5-9,11-12H2,(H2,27,32)(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	0.0800	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229485 (US9328099, 41-11) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccccc1F |(-6.09,3.23,;-4.75,4,;-4.75,5.54,;-3.42,3.23,;-1.95,3.71,;-1.05,2.46,;-1.95,1.22,;-3.42,1.69,;-4.75,.92,;-4.75,-.62,;-3.42,-1.39,;-3.42,-2.93,;-4.75,-3.7,;-6.09,-2.93,;-7.42,-3.7,;-6.09,-1.39,;.49,2.46,;1.26,3.79,;2.8,3.79,;4.34,3.79,;-.28,1.13,;.49,-.21,;2.03,-.21,;2.8,1.13,;2.03,2.46,;2.8,-1.54,;4.34,-1.54,;5.11,-2.87,;4.34,-4.21,;5.11,-5.54,;6.65,-5.54,;7.42,-4.21,;6.65,-2.87,;7.42,-1.54,)| Show InChI InChI=1S/C24H25F2N7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM147681 (US8962608, 27-6) Show SMILES CNC1CCC([C@H](C1)C#N)n1cc(C(N)=O)c(Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)n1 |r| Show InChI InChI=1S/C19H21F3N6O3S/c1-25-13-4-7-16(11(8-13)9-23)28-10-15(17(24)29)18(27-28)26-12-2-5-14(6-3-12)32(30,31)19(20,21)22/h2-3,5-6,10-11,13,16,25H,4,7-8H2,1H3,(H2,24,29)(H,26,27)/t11-,13?,16?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
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 US8962608 (2015) BindingDB Entry DOI: 10.7270/Q2J101W0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229411 (US9328099, 40-26) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)NC1CCOCC1 Show InChI InChI=1S/C24H30F2N6O4S/c25-23(26)37(34,35)19-3-1-16(2-4-19)30-22-20(21(28)33)15-32(31-22)24(11-12-27)9-5-17(6-10-24)29-18-7-13-36-14-8-18/h1-4,15,17-18,23,29H,5-11,13-14H2,(H2,28,33)(H,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229165 (US9328099, 25) Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCN(CC1)c1ccccn1 Show InChI InChI=1S/C22H22FN7O/c23-16-4-6-17(7-5-16)27-21-18(20(25)31)15-30(28-21)22(8-11-24)9-13-29(14-10-22)19-3-1-2-12-26-19/h1-7,12,15H,8-10,13-14H2,(H2,25,31)(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	0.0800	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229405 (US9328099, 40-15) Show SMILES CN(C1CCC(CC#N)(CC1)n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1)c1ccccc1 |(-1.54,5.21,;-1.54,3.67,;-.21,2.9,;-.21,1.36,;1.13,.59,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;2.46,2.9,;1.13,3.67,;2.46,-.18,;3.71,-1.08,;3.23,-2.55,;4,-3.88,;3.23,-5.21,;5.54,-3.88,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.55,-5.02,;-1.97,-4.33,;1.22,-1.08,;-2.87,2.9,;-4.21,3.67,;-5.54,2.9,;-5.54,1.36,;-4.21,.59,;-2.87,1.36,)| Show InChI InChI=1S/C24H26FN7O/c1-31(18-5-3-2-4-6-18)19-7-10-24(11-8-19,12-13-26)32-16-20(22(27)33)23(30-32)29-17-9-14-28-21(25)15-17/h2-6,9,14-16,19H,7-8,10-12H2,1H3,(H2,27,33)(H,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229478 (US9328099, 41-4) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccc(F)cc1F |(-6.09,3.9,;-4.75,4.67,;-4.75,6.21,;-3.42,3.9,;-1.95,4.37,;-1.05,3.13,;-1.95,1.88,;-3.42,2.36,;-4.75,1.59,;-4.75,.05,;-3.42,-.72,;-3.42,-2.26,;-4.75,-3.03,;-6.09,-2.26,;-7.42,-3.03,;-6.09,-.72,;.49,3.13,;1.26,4.46,;2.8,4.46,;4.34,4.46,;-.28,1.79,;.49,.46,;2.03,.46,;2.8,1.79,;2.03,3.13,;2.8,-.87,;4.34,-.87,;5.11,-2.21,;4.34,-3.54,;5.11,-4.87,;6.65,-4.87,;7.42,-6.21,;7.42,-3.54,;6.65,-2.21,;7.42,-.87,)| Show InChI InChI=1S/C24H24F3N7O/c25-16-2-1-15(20(26)11-16)13-31-17-3-6-24(7-4-17,8-9-28)34-14-19(22(29)35)23(33-34)32-18-5-10-30-21(27)12-18/h1-2,5,10-12,14,17,31H,3-4,6-8,13H2,(H2,29,35)(H,30,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229463 (US9328099, 40-96) Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCC(CC1)Nc1ccccc1 Show InChI InChI=1S/C24H25FN6O/c25-17-6-8-19(9-7-17)29-23-21(22(27)32)16-31(30-23)24(14-15-26)12-10-20(11-13-24)28-18-4-2-1-3-5-18/h1-9,16,20,28H,10-14H2,(H2,27,32)(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	0.0900	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229473 (US9328099, 40-108) Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)[C@]1(CC#N)CC[C@@H](CC1)NCc1ccccc1 |r,wU:22.27,16.17,(-8.25,3.36,;-6.76,3.76,;-6.36,5.25,;-5.67,2.67,;-4.21,3.15,;-3.3,1.9,;-4.21,.66,;-5.67,1.13,;-6.76,.04,;-6.36,-1.44,;-7.45,-2.53,;-7.05,-4.02,;-5.56,-4.42,;-5.17,-5.91,;-4.48,-3.33,;-4.87,-1.84,;-1.76,1.9,;-2.53,3.24,;-1.76,4.57,;-.99,5.91,;-.99,.57,;.55,.57,;1.32,1.9,;.55,3.24,;-.99,3.24,;2.86,1.9,;3.63,3.24,;5.17,3.24,;5.94,1.9,;7.48,1.9,;8.25,3.24,;7.48,4.57,;5.94,4.57,)| Show InChI InChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31)/t20-,25+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM228981 (US9328099, 9-16) Show SMILES CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n1cc(C(N)=O)c(Nc2ccc(cc2)S(=O)(=O)C(F)F)n1 Show InChI InChI=1S/C23H28F2N6O5S/c1-22(2,3)36-21(33)30-12-9-23(8-11-26,10-13-30)31-14-17(18(27)32)19(29-31)28-15-4-6-16(7-5-15)37(34,35)20(24)25/h4-7,14,20H,8-10,12-13H2,1-3H3,(H2,27,32)(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	0.0900	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237873 (US9394282, 9-8) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r| Show InChI InChI=1S/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15-/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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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 US9394282 (2016) BindingDB Entry DOI: 10.7270/Q2J10233
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM237874 (US9394282, 9-9) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r| Show InChI InChI=1S/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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 US9394282 (2016) BindingDB Entry DOI: 10.7270/Q2J10233
					More data for this Ligand-Target Pair

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