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Compile Data Set for Download or QSAR

Found 5535 hits with Last Name = 'cheng' and Initial = 'y'   
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
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin L1


(Homo sapiens (Human))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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0.0400 -58.8n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0410 -58.7n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232618
PNG
(US9346815, 164 | US9604984, Example 164)
Show SMILES CN1CCN(CCCN2CCC(CC2)n2cc(NC(=O)c3c(N)nn4cccnc34)c(n2)-c2cc(Cl)ccc2OC(F)F)C1=O
Show InChI InChI=1S/C29H33ClF2N10O3/c1-38-14-15-40(29(38)44)10-3-9-39-12-6-19(7-13-39)42-17-21(24(36-42)20-16-18(30)4-5-22(20)45-28(31)32)35-27(43)23-25(33)37-41-11-2-8-34-26(23)41/h2,4-5,8,11,16-17,19,28H,3,6-7,9-10,12-15H2,1H3,(H2,33,37)(H,35,43)
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US Patent
0.0600 -57.8n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232618
PNG
(US9346815, 164 | US9604984, Example 164)
Show SMILES CN1CCN(CCCN2CCC(CC2)n2cc(NC(=O)c3c(N)nn4cccnc34)c(n2)-c2cc(Cl)ccc2OC(F)F)C1=O
Show InChI InChI=1S/C29H33ClF2N10O3/c1-38-14-15-40(29(38)44)10-3-9-39-12-6-19(7-13-39)42-17-21(24(36-42)20-16-18(30)4-5-22(20)45-28(31)32)35-27(43)23-25(33)37-41-11-2-8-34-26(23)41/h2,4-5,8,11,16-17,19,28H,3,6-7,9-10,12-15H2,1H3,(H2,33,37)(H,35,43)
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0.0600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0630n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0680 -57.4n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232751
PNG
(US9346815, 297 | US9604984, Example 297)
Show SMILES N[C@H]1C[C@H](C1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F |r,wU:1.0,3.5,(-5.77,-4.78,;-4.44,-4.01,;-4.04,-2.52,;-2.55,-2.92,;-2.95,-4.41,;-1.22,-2.15,;-1.22,-.61,;.25,-.13,;.65,1.35,;-.44,2.44,;-1.93,2.04,;-.05,3.93,;-.95,5.18,;-2.49,5.18,;-.05,6.42,;1.42,5.95,;2.75,6.72,;4.09,5.95,;4.09,4.41,;2.75,3.64,;1.42,4.41,;1.15,-1.38,;.25,-2.63,;2.69,-1.38,;3.46,-.05,;5,-.05,;5.77,1.29,;5.77,-1.38,;5,-2.71,;3.46,-2.71,;2.69,-4.05,;3.46,-5.38,;2.69,-6.72,;5,-5.38,)|
Show InChI InChI=1/C21H19ClF2N8O2/c22-10-2-3-15(34-21(23)24)13(6-10)17-14(9-32(29-17)12-7-11(25)8-12)28-20(33)16-18(26)30-31-5-1-4-27-19(16)31/h1-6,9,11-12,21H,7-8,25H2,(H2,26,30)(H,28,33)/t11-,12+
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0.0700n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232751
PNG
(US9346815, 297 | US9604984, Example 297)
Show SMILES N[C@H]1C[C@H](C1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F |r,wU:1.0,3.5,(-5.77,-4.78,;-4.44,-4.01,;-4.04,-2.52,;-2.55,-2.92,;-2.95,-4.41,;-1.22,-2.15,;-1.22,-.61,;.25,-.13,;.65,1.35,;-.44,2.44,;-1.93,2.04,;-.05,3.93,;-.95,5.18,;-2.49,5.18,;-.05,6.42,;1.42,5.95,;2.75,6.72,;4.09,5.95,;4.09,4.41,;2.75,3.64,;1.42,4.41,;1.15,-1.38,;.25,-2.63,;2.69,-1.38,;3.46,-.05,;5,-.05,;5.77,1.29,;5.77,-1.38,;5,-2.71,;3.46,-2.71,;2.69,-4.05,;3.46,-5.38,;2.69,-6.72,;5,-5.38,)|
Show InChI InChI=1/C21H19ClF2N8O2/c22-10-2-3-15(34-21(23)24)13(6-10)17-14(9-32(29-17)12-7-11(25)8-12)28-20(33)16-18(26)30-31-5-1-4-27-19(16)31/h1-6,9,11-12,21H,7-8,25H2,(H2,26,30)(H,28,33)/t11-,12+
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0.0700 -57.4n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232628
PNG
(US9346815, 174 | US9604984, Example 174)
Show SMILES CC(C)CN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H29ClF2N8O2/c1-15(2)13-35-10-6-17(7-11-35)37-14-19(22(33-37)18-12-16(27)4-5-20(18)39-26(28)29)32-25(38)21-23(30)34-36-9-3-8-31-24(21)36/h3-5,8-9,12,14-15,17,26H,6-7,10-11,13H2,1-2H3,(H2,30,34)(H,32,38)
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0.0900 -56.8n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232631
PNG
(US9346815, 177 | US9604984, Example 177)
Show SMILES CS(=O)(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H29ClF2N8O4S/c1-42(39,40)13-3-9-35-11-6-17(7-12-35)37-15-19(22(33-37)18-14-16(27)4-5-20(18)41-26(28)29)32-25(38)21-23(30)34-36-10-2-8-31-24(21)36/h2,4-5,8,10,14-15,17,26H,3,6-7,9,11-13H2,1H3,(H2,30,34)(H,32,38)
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0.0900n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232628
PNG
(US9346815, 174 | US9604984, Example 174)
Show SMILES CC(C)CN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H29ClF2N8O2/c1-15(2)13-35-10-6-17(7-11-35)37-14-19(22(33-37)18-12-16(27)4-5-20(18)39-26(28)29)32-25(38)21-23(30)34-36-9-3-8-31-24(21)36/h3-5,8-9,12,14-15,17,26H,6-7,10-11,13H2,1-2H3,(H2,30,34)(H,32,38)
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0.0900n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232631
PNG
(US9346815, 177 | US9604984, Example 177)
Show SMILES CS(=O)(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C26H29ClF2N8O4S/c1-42(39,40)13-3-9-35-11-6-17(7-12-35)37-15-19(22(33-37)18-14-16(27)4-5-20(18)41-26(28)29)32-25(38)21-23(30)34-36-10-2-8-31-24(21)36/h2,4-5,8,10,14-15,17,26H,3,6-7,9,11-13H2,1H3,(H2,30,34)(H,32,38)
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0.0900 -56.8n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232664
PNG
(US9346815, 210 | US9604984, Example 210)
Show SMILES CCCCN(C)CC#Cc1nc(c(NC(=O)c2cnn3cccnc23)s1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H23ClF2N6O2S/c1-3-4-11-33(2)12-5-7-20-31-21(17-14-16(26)8-9-19(17)36-25(27)28)24(37-20)32-23(35)18-15-30-34-13-6-10-29-22(18)34/h6,8-10,13-15,25H,3-4,11-12H2,1-2H3,(H,32,35)
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0.100 -56.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232602
PNG
(US9346815, 148 | US9604984, Example 148)
Show SMILES CN(C)C(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C28H32ClF2N9O3/c1-37(2)22(41)5-3-11-38-13-8-18(9-14-38)40-16-20(24(35-40)19-15-17(29)6-7-21(19)43-28(30)31)34-27(42)23-25(32)36-39-12-4-10-33-26(23)39/h4,6-7,10,12,15-16,18,28H,3,5,8-9,11,13-14H2,1-2H3,(H2,32,36)(H,34,42)
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0.100 -56.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232720
PNG
(US9346815, 266 | US9604984, Example 266)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(CO)CC2)nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H25ClF2N8O4/c26-15-2-3-18(40-25(27)28)16(10-15)21-17(31-24(39)20-22(29)33-36-7-1-6-30-23(20)36)11-35(32-21)12-19(38)34-8-4-14(13-37)5-9-34/h1-3,6-7,10-11,14,25,37H,4-5,8-9,12-13H2,(H2,29,33)(H,31,39)
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0.100n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232602
PNG
(US9346815, 148 | US9604984, Example 148)
Show SMILES CN(C)C(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C28H32ClF2N9O3/c1-37(2)22(41)5-3-11-38-13-8-18(9-14-38)40-16-20(24(35-40)19-15-17(29)6-7-21(19)43-28(30)31)34-27(42)23-25(32)36-39-12-4-10-33-26(23)39/h4,6-7,10,12,15-16,18,28H,3,5,8-9,11,13-14H2,1-2H3,(H2,32,36)(H,34,42)
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0.100n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232664
PNG
(US9346815, 210 | US9604984, Example 210)
Show SMILES CCCCN(C)CC#Cc1nc(c(NC(=O)c2cnn3cccnc23)s1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H23ClF2N6O2S/c1-3-4-11-33(2)12-5-7-20-31-21(17-14-16(26)8-9-19(17)36-25(27)28)24(37-20)32-23(35)18-15-30-34-13-6-10-29-22(18)34/h6,8-10,13-15,25H,3-4,11-12H2,1-2H3,(H,32,35)
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0.100n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232720
PNG
(US9346815, 266 | US9604984, Example 266)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(CO)CC2)nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H25ClF2N8O4/c26-15-2-3-18(40-25(27)28)16(10-15)21-17(31-24(39)20-22(29)33-36-7-1-6-30-23(20)36)11-35(32-21)12-19(38)34-8-4-14(13-37)5-9-34/h1-3,6-7,10-11,14,25,37H,4-5,8-9,12-13H2,(H2,29,33)(H,31,39)
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0.100 -56.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232744
PNG
(US9346815, 290 | US9604984, Example 290)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C23H21ClF2N8O4/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-33(30-19)12-17(35)32-6-8-37-9-7-32)29-22(36)18-20(27)31-34-5-1-4-28-21(18)34/h1-5,10-11,23H,6-9,12H2,(H2,27,31)(H,29,36)
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0.110n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232744
PNG
(US9346815, 290 | US9604984, Example 290)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C23H21ClF2N8O4/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-33(30-19)12-17(35)32-6-8-37-9-7-32)29-22(36)18-20(27)31-34-5-1-4-28-21(18)34/h1-5,10-11,23H,6-9,12H2,(H2,27,31)(H,29,36)
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0.110 -56.3n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232630
PNG
(US9346815, 176 | US9604984, Example 176)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(nc1-c1cc(Cl)ccc1OC(F)F)C1CCN(CCCO)CC1
Show InChI InChI=1S/C25H27ClF2N8O3/c26-15-3-4-19(39-25(27)28)17(13-15)21-18(14-36(32-21)16-5-10-34(11-6-16)8-2-12-37)31-24(38)20-22(29)33-35-9-1-7-30-23(20)35/h1,3-4,7,9,13-14,16,25,37H,2,5-6,8,10-12H2,(H2,29,33)(H,31,38)
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0.120 -56.1n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232736
PNG
(US9346815, 282 | US9604984, Example 282)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(F)(F)C2)nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C23H19ClF4N8O3/c24-12-2-3-15(39-22(25)26)13(8-12)18-14(9-35(32-18)10-16(37)34-7-4-23(27,28)11-34)31-21(38)17-19(29)33-36-6-1-5-30-20(17)36/h1-3,5-6,8-9,22H,4,7,10-11H2,(H2,29,33)(H,31,38)
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0.120n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232630
PNG
(US9346815, 176 | US9604984, Example 176)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(nc1-c1cc(Cl)ccc1OC(F)F)C1CCN(CCCO)CC1
Show InChI InChI=1S/C25H27ClF2N8O3/c26-15-3-4-19(39-25(27)28)17(13-15)21-18(14-36(32-21)16-5-10-34(11-6-16)8-2-12-37)31-24(38)20-22(29)33-35-9-1-7-30-23(20)35/h1,3-4,7,9,13-14,16,25,37H,2,5-6,8,10-12H2,(H2,29,33)(H,31,38)
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0.120n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232736
PNG
(US9346815, 282 | US9604984, Example 282)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(F)(F)C2)nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C23H19ClF4N8O3/c24-12-2-3-15(39-22(25)26)13(8-12)18-14(9-35(32-18)10-16(37)34-7-4-23(27,28)11-34)31-21(38)17-19(29)33-36-6-1-5-30-20(17)36/h1-3,5-6,8-9,22H,4,7,10-11H2,(H2,29,33)(H,31,38)
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0.120 -56.1n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232511
PNG
(US9346815, 57 | US9604984, Example 57)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F |r|
Show InChI InChI=1/C29H30ClF2N9O3/c30-19-4-5-22(44-29(31)32)20(8-19)25-21(35-28(43)24-26(33)37-41-7-1-6-34-27(24)41)14-40(36-25)15-23(42)39-12-17-10-38(9-16-2-3-16)11-18(17)13-39/h1,4-8,14,16-18,29H,2-3,9-13,15H2,(H2,33,37)(H,35,43)/t17-,18+
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0.130 -55.9n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232629
PNG
(US9346815, 175 | US9604984, Example 175)
Show SMILES CCOC(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C28H31ClF2N8O4/c1-2-42-22(40)5-3-11-37-13-8-18(9-14-37)39-16-20(24(35-39)19-15-17(29)6-7-21(19)43-28(30)31)34-27(41)23-25(32)36-38-12-4-10-33-26(23)38/h4,6-7,10,12,15-16,18,28H,2-3,5,8-9,11,13-14H2,1H3,(H2,32,36)(H,34,41)
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0.130 -55.9n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232600
PNG
(US9346815, 146 | US9604984, Example 146)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(nc1-c1cc(Cl)ccc1OC(F)F)C1CCN(CCCN2CCCC2=O)CC1
Show InChI InChI=1S/C29H32ClF2N9O3/c30-18-5-6-22(44-29(31)32)20(16-18)25-21(35-28(43)24-26(33)37-40-13-2-9-34-27(24)40)17-41(36-25)19-7-14-38(15-8-19)10-3-12-39-11-1-4-23(39)42/h2,5-6,9,13,16-17,19,29H,1,3-4,7-8,10-12,14-15H2,(H2,33,37)(H,35,43)
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0.130 -55.9n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232725
PNG
(US9346815, 271 | US9604984, Example 271)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC[C@@H](O)C2)nc1-c1cc(Cl)ccc1OC(F)F |r|
Show InChI InChI=1/C23H21ClF2N8O4/c24-12-2-3-16(38-23(25)26)14(8-12)19-15(10-33(30-19)11-17(36)32-7-4-13(35)9-32)29-22(37)18-20(27)31-34-6-1-5-28-21(18)34/h1-3,5-6,8,10,13,23,35H,4,7,9,11H2,(H2,27,31)(H,29,37)/t13-/s2
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0.130 -55.9n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232615
PNG
(US9346815, 161 | US9604984, Example 161)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1nn(cc1NC(=O)c1cnn2cccnc12)C1CCN(CCCN2CCS(=O)(=O)CC2)CC1
Show InChI InChI=1S/C29H33ClF2N8O4S/c30-20-3-4-25(44-29(31)32)22(17-20)26-24(35-28(41)23-18-34-39-10-1-7-33-27(23)39)19-40(36-26)21-5-11-37(12-6-21)8-2-9-38-13-15-45(42,43)16-14-38/h1,3-4,7,10,17-19,21,29H,2,5-6,8-9,11-16H2,(H,35,41)
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0.130 -55.9n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232511
PNG
(US9346815, 57 | US9604984, Example 57)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F |r|
Show InChI InChI=1/C29H30ClF2N9O3/c30-19-4-5-22(44-29(31)32)20(8-19)25-21(35-28(43)24-26(33)37-41-7-1-6-34-27(24)41)14-40(36-25)15-23(42)39-12-17-10-38(9-16-2-3-16)11-18(17)13-39/h1,4-8,14,16-18,29H,2-3,9-13,15H2,(H2,33,37)(H,35,43)/t17-,18+
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232627
PNG
(US9346815, 173 | US9604984, Example 173)
Show SMILES CC(=O)N1CCC(CN2CCC(CC2)n2cc(NC(=O)c3c(N)nn4cccnc34)c(n2)-c2cc(Cl)ccc2OC(F)F)CC1
Show InChI InChI=1S/C30H34ClF2N9O3/c1-18(43)40-13-5-19(6-14-40)16-39-11-7-21(8-12-39)42-17-23(26(37-42)22-15-20(31)3-4-24(22)45-30(32)33)36-29(44)25-27(34)38-41-10-2-9-35-28(25)41/h2-4,9-10,15,17,19,21,30H,5-8,11-14,16H2,1H3,(H2,34,38)(H,36,44)
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232629
PNG
(US9346815, 175 | US9604984, Example 175)
Show SMILES CCOC(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C28H31ClF2N8O4/c1-2-42-22(40)5-3-11-37-13-8-18(9-14-37)39-16-20(24(35-39)19-15-17(29)6-7-21(19)43-28(30)31)34-27(41)23-25(32)36-38-12-4-10-33-26(23)38/h4,6-7,10,12,15-16,18,28H,2-3,5,8-9,11,13-14H2,1H3,(H2,32,36)(H,34,41)
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232600
PNG
(US9346815, 146 | US9604984, Example 146)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(nc1-c1cc(Cl)ccc1OC(F)F)C1CCN(CCCN2CCCC2=O)CC1
Show InChI InChI=1S/C29H32ClF2N9O3/c30-18-5-6-22(44-29(31)32)20(16-18)25-21(35-28(43)24-26(33)37-40-13-2-9-34-27(24)40)17-41(36-25)19-7-14-38(15-8-19)10-3-12-39-11-1-4-23(39)42/h2,5-6,9,13,16-17,19,29H,1,3-4,7-8,10-12,14-15H2,(H2,33,37)(H,35,43)
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232615
PNG
(US9346815, 161 | US9604984, Example 161)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1nn(cc1NC(=O)c1cnn2cccnc12)C1CCN(CCCN2CCS(=O)(=O)CC2)CC1
Show InChI InChI=1S/C29H33ClF2N8O4S/c30-20-3-4-25(44-29(31)32)22(17-20)26-24(35-28(41)23-18-34-39-10-1-7-33-27(23)39)19-40(36-26)21-5-11-37(12-6-21)8-2-9-38-13-15-45(42,43)16-14-38/h1,3-4,7,10,17-19,21,29H,2,5-6,8-9,11-16H2,(H,35,41)
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232725
PNG
(US9346815, 271 | US9604984, Example 271)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC[C@@H](O)C2)nc1-c1cc(Cl)ccc1OC(F)F |r|
Show InChI InChI=1/C23H21ClF2N8O4/c24-12-2-3-16(38-23(25)26)14(8-12)19-15(10-33(30-19)11-17(36)32-7-4-13(35)9-32)29-22(37)18-20(27)31-34-6-1-5-28-21(18)34/h1-3,5-6,8,10,13,23,35H,4,7,9,11H2,(H2,27,31)(H,29,37)/t13-/s2
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232627
PNG
(US9346815, 173 | US9604984, Example 173)
Show SMILES CC(=O)N1CCC(CN2CCC(CC2)n2cc(NC(=O)c3c(N)nn4cccnc34)c(n2)-c2cc(Cl)ccc2OC(F)F)CC1
Show InChI InChI=1S/C30H34ClF2N9O3/c1-18(43)40-13-5-19(6-14-40)16-39-11-7-21(8-12-39)42-17-23(26(37-42)22-15-20(31)3-4-24(22)45-30(32)33)36-29(44)25-27(34)38-41-10-2-9-35-28(25)41/h2-4,9-10,15,17,19,21,30H,5-8,11-14,16H2,1H3,(H2,34,38)(H,36,44)
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0.130 -55.9n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19775
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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0.140 -55.7n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232601
PNG
(US9346815, 147 | US9604984, Example 147)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(nc1-c1cc(Cl)ccc1OC(F)F)C1CCN(CCCC(=O)N2CCOCC2)CC1
Show InChI InChI=1S/C30H34ClF2N9O4/c31-19-4-5-23(46-30(32)33)21(17-19)26-22(36-29(44)25-27(34)38-41-10-2-8-35-28(25)41)18-42(37-26)20-6-11-39(12-7-20)9-1-3-24(43)40-13-15-45-16-14-40/h2,4-5,8,10,17-18,20,30H,1,3,6-7,9,11-16H2,(H2,34,38)(H,36,44)
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0.140n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232601
PNG
(US9346815, 147 | US9604984, Example 147)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1cn(nc1-c1cc(Cl)ccc1OC(F)F)C1CCN(CCCC(=O)N2CCOCC2)CC1
Show InChI InChI=1S/C30H34ClF2N9O4/c31-19-4-5-23(46-30(32)33)21(17-19)26-22(36-29(44)25-27(34)38-41-10-2-8-35-28(25)41)18-42(37-26)20-6-11-39(12-7-20)9-1-3-24(43)40-13-15-45-16-14-40/h2,4-5,8,10,17-18,20,30H,1,3,6-7,9,11-16H2,(H2,34,38)(H,36,44)
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0.140 -55.7n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM232738
PNG
(US9346815, 284 | US9604984, Example 284)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1nn(CC(=O)N2CCC=CC2)cc1NC(=O)c1cnn2cccnc12 |c:21|
Show InChI InChI=1S/C24H20ClF2N7O3/c25-15-5-6-19(37-24(26)27)16(11-15)21-18(13-33(31-21)14-20(35)32-8-2-1-3-9-32)30-23(36)17-12-29-34-10-4-7-28-22(17)34/h1-2,4-7,10-13,24H,3,8-9,14H2,(H,30,36)
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0.150 -55.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232706
PNG
(US9346815, 252 | US9604984, Example 252)
Show SMILES CN1C[C@H]2C[C@@H]1CN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F |r|
Show InChI InChI=1/C25H24ClF2N9O3/c1-34-9-15-8-14(34)10-36(15)19(38)12-35-11-17(21(32-35)16-7-13(26)3-4-18(16)40-25(27)28)31-24(39)20-22(29)33-37-6-2-5-30-23(20)37/h2-7,11,14-15,25H,8-10,12H2,1H3,(H2,29,33)(H,31,39)/t14-,15-/s2
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0.150 -55.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232619
PNG
(US9346815, 165 | US9604984, Example 165)
Show SMILES NC(=O)CCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H26ClF2N9O3/c26-14-2-3-18(40-25(27)28)16(12-14)21-17(32-24(39)20-22(30)34-36-8-1-7-31-23(20)36)13-37(33-21)15-4-9-35(10-5-15)11-6-19(29)38/h1-3,7-8,12-13,15,25H,4-6,9-11H2,(H2,29,38)(H2,30,34)(H,32,39)
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0.150 -55.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232626
PNG
(US9346815, 172 | US9604984, Example 172)
Show SMILES CN1CCCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1/C24H25ClF2N8O2/c1-33-9-2-4-15(7-11-33)35-13-17(20(31-35)16-12-14(25)5-6-18(16)37-24(26)27)30-23(36)19-21(28)32-34-10-3-8-29-22(19)34/h3,5-6,8,10,12-13,15,24H,2,4,7,9,11H2,1H3,(H2,28,32)(H,30,36)
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0.150 -55.5n/an/an/an/an/a7.222



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US9346815 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SRT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232909
PNG
(US9346815, 455 | US9604984, Example 455)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1nn(Cc2cn(nn2)C2CCN(CC2)C2CCOC2)cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1/C29H29ClF2N10O3/c30-18-2-3-25(45-29(31)32)22(12-18)26-24(35-28(43)23-13-34-41-8-1-7-33-27(23)41)16-40(37-26)14-19-15-42(38-36-19)20-4-9-39(10-5-20)21-6-11-44-17-21/h1-3,7-8,12-13,15-16,20-21,29H,4-6,9-11,14,17H2,(H,35,43)
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232619
PNG
(US9346815, 165 | US9604984, Example 165)
Show SMILES NC(=O)CCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H26ClF2N9O3/c26-14-2-3-18(40-25(27)28)16(12-14)21-17(32-24(39)20-22(30)34-36-8-1-7-31-23(20)36)13-37(33-21)15-4-9-35(10-5-15)11-6-19(29)38/h1-3,7-8,12-13,15,25H,4-6,9-11H2,(H2,29,38)(H2,30,34)(H,32,39)
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232626
PNG
(US9346815, 172 | US9604984, Example 172)
Show SMILES CN1CCCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1/C24H25ClF2N8O2/c1-33-9-2-4-15(7-11-33)35-13-17(20(31-35)16-12-14(25)5-6-18(16)37-24(26)27)30-23(36)19-21(28)32-34-10-3-8-29-22(19)34/h3,5-6,8,10,12-13,15,24H,2,4,7,9,11H2,1H3,(H2,28,32)(H,30,36)
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM232706
PNG
(US9346815, 252 | US9604984, Example 252)
Show SMILES CN1C[C@H]2C[C@@H]1CN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F |r|
Show InChI InChI=1/C25H24ClF2N9O3/c1-34-9-15-8-14(34)10-36(15)19(38)12-35-11-17(21(32-35)16-7-13(26)3-4-18(16)40-25(27)28)31-24(39)20-22(29)33-37-6-2-5-30-23(20)37/h2-7,11,14-15,25H,8-10,12H2,1H3,(H2,29,33)(H,31,39)/t14-,15-/s2
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM232738
PNG
(US9346815, 284 | US9604984, Example 284)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1nn(CC(=O)N2CCC=CC2)cc1NC(=O)c1cnn2cccnc12 |c:21|
Show InChI InChI=1S/C24H20ClF2N7O3/c25-15-5-6-19(37-24(26)27)16(11-15)21-18(13-33(31-21)14-20(35)32-8-2-1-3-9-32)30-23(36)17-12-29-34-10-4-7-28-22(17)34/h1-2,4-7,10-13,24H,3,8-9,14H2,(H,30,36)
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9604984 (2017)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
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