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Compile Data Set for Download or QSAR

Found 79 hits Enz. Inhib. hit(s) with all data for entry = 50018729   
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 JAK3


(Homo sapiens (Human))		BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | US10766...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a


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


(Homo sapiens (Human))		BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | US10766...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | US10766...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | US10766...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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 13n/an/an/an/an/an/an/an/a


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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM202553
PNG
((E/Z)-2-cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidaz...)
Show SMILES CN(C)C(=O)C(=C\c1ccc(o1)-c1nc2cnc3[nH]ccc3c2n1C1CCCCC1)\C#N
Show InChI InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
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Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50335201
PNG
(5-Chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]...)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50315231
PNG
(4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazo...)
Show SMILES Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50468574
PNG
(CHEMBL4116008 | US11414410, Example 100)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50315231
PNG
(4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazo...)
Show SMILES Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50315231
PNG
(4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazo...)
Show SMILES Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50595922
PNG
(CHEMBL4303389)
Show SMILES C[C@H](Nc1cc(cc(Nc2cnccn2)n1)-c1cnn(C)c1)c1ccc(F)cc1 |r|
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n/an/a 0.720n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50611956
PNG
(CHEMBL2367481)
Show SMILES [H][C@@]12C[C@](O)(CO)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50243388
PNG
(AT-9283 | US10981896, Compound AT9283)
Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50243388
PNG
(AT-9283 | US10981896, Compound AT9283)
Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50335201
PNG
(5-Chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]...)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM246868
PNG
(US10053465, 7 | US10065963, Compound 7 | US1012515...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1CCC(CC1)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
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Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50611957
PNG
(CHEMBL5282343)
Show SMILES Cc1cc(Nc2ccc3nc(C)n([C@@H]4CCc5ccc(F)cc45)c3c2)[nH]n1 |r|
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Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50545650
PNG
(Delgocitinib | JTE-052 | JTE-052A | LEO 124249 | L...)
Show SMILES C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a


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


(Homo sapiens (Human))		BDBM50545650
PNG
(Delgocitinib | JTE-052 | JTE-052A | LEO 124249 | L...)
Show SMILES C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50591313
PNG
(GANDOTINIB | Gandotinib | LY-2784544 | LY2784544 |...)
Show SMILES Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50611956
PNG
(CHEMBL2367481)
Show SMILES [H][C@@]12C[C@](O)(CO)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50468574
PNG
(CHEMBL4116008 | US11414410, Example 100)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50468574
PNG
(CHEMBL4116008 | US11414410, Example 100)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50611957
PNG
(CHEMBL5282343)
Show SMILES Cc1cc(Nc2ccc3nc(C)n([C@@H]4CCc5ccc(F)cc45)c3c2)[nH]n1 |r|
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM128101
PNG
(US10206907, Compound 330 | US8796457, 1 | US950575...)
Show SMILES CC1(C)CN(C1)C(=O)c1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50611955
PNG
(JAK-I | JAKI | OCLACITINIB | Oclacitinib | PF 0339...)
Show SMILES CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1[nH]cnc2nccc12 |r,wU:6.5,wD:9.12,(-10.18,.5,;-8.84,-.27,;-7.51,.5,;-8.28,1.83,;-6.42,1.58,;-6.17,-.27,;-4.84,.5,;-4.84,2.04,;-3.51,2.81,;-2.17,2.04,;-2.17,.5,;-3.51,-.27,;-.84,2.81,;-.84,4.35,;.49,2.04,;.49,.5,;1.83,-.27,;3.16,.5,;3.16,2.04,;4.31,3.07,;3.68,4.47,;2.15,4.31,;1.83,2.81,)|
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More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50315231
PNG
(4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazo...)
Show SMILES Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50468574
PNG
(CHEMBL4116008 | US11414410, Example 100)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50545650
PNG
(Delgocitinib | JTE-052 | JTE-052A | LEO 124249 | L...)
Show SMILES C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Mus musculus)		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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Ligand-Target Pair		3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50545650
PNG
(Delgocitinib | JTE-052 | JTE-052A | LEO 124249 | L...)
Show SMILES C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50611955
PNG
(JAK-I | JAKI | OCLACITINIB | Oclacitinib | PF 0339...)
Show SMILES CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1[nH]cnc2nccc12 |r,wU:6.5,wD:9.12,(-10.18,.5,;-8.84,-.27,;-7.51,.5,;-8.28,1.83,;-6.42,1.58,;-6.17,-.27,;-4.84,.5,;-4.84,2.04,;-3.51,2.81,;-2.17,2.04,;-2.17,.5,;-3.51,-.27,;-.84,2.81,;-.84,4.35,;.49,2.04,;.49,.5,;1.83,-.27,;3.16,.5,;3.16,2.04,;4.31,3.07,;3.68,4.47,;2.15,4.31,;1.83,2.81,)|
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50315231
PNG
(4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazo...)
Show SMILES Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
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More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
PDB

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n/an/a 20n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50595922
PNG
(CHEMBL4303389)
Show SMILES C[C@H](Nc1cc(cc(Nc2cnccn2)n1)-c1cnn(C)c1)c1ccc(F)cc1 |r|
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n/an/a 22n/an/an/an/an/an/a


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Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
PDB

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Reactome pathway
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Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50611956
PNG
(CHEMBL2367481)
Show SMILES [H][C@@]12C[C@](O)(CO)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
PDB
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Ligand-Target Pair
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