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Compile Data Set for Download or QSAR

Found 6626 hits with Last Name = 'lai' and Initial = 's'   
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
SSTR4


(RAT)
BDBM50254239
PNG
((4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37...)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O |r,wU:42.43,28.31,13.12,4.4,66.67,86.87,106.108,115.116,194.201,172.177,149.152,134.136,124.126,120.224,wD:47.48,34.39,20.25,8.8,54.55,62.64,77.78,97.98,202.209,183.189,158.161,145.218,211.220,130.221,214.223,(-22.23,-7.83,;-23.64,-7.23,;-24.87,-8.16,;-26.29,-7.56,;-27.51,-8.49,;-28.93,-7.9,;-29.12,-6.37,;-27.9,-5.44,;-30.54,-5.78,;-31.77,-6.71,;-30.73,-4.25,;-32.15,-3.66,;-33.4,-4.59,;-32.34,-2.13,;-31.06,-1.26,;-31.8,.25,;-33.45,.03,;-33.78,-1.63,;-35.09,-2.39,;-35.19,-3.93,;-36.39,-1.55,;-37.77,-2.23,;-37.83,-3.76,;-39.2,-4.44,;-36.56,-4.61,;-36.28,-.01,;-37.58,.85,;-38.94,.16,;-37.46,2.37,;-36.09,3.05,;-34.83,2.21,;-38.75,3.22,;-38.65,4.76,;-37.27,5.45,;-39.93,5.6,;-41.31,4.92,;-41.42,3.4,;-40.12,2.54,;-42.8,2.71,;-39.84,7.14,;-41.12,8,;-42.5,7.31,;-41.02,9.53,;-39.65,10.21,;-42.31,10.39,;-42.21,11.93,;-40.83,12.61,;-43.49,12.76,;-43.38,14.3,;-44.87,12.08,;-44.96,10.56,;-27.32,-10.02,;-28.56,-10.95,;-25.9,-10.61,;-25.71,-12.14,;-26.93,-13.07,;-24.29,-12.75,;-23.09,-11.81,;-24.1,-14.26,;-25.25,-15.51,;-24.43,-16.97,;-22.76,-16.63,;-22.84,-15.08,;-21.53,-14.32,;-21.53,-12.78,;-20.18,-15.08,;-18.84,-14.32,;-18.84,-12.78,;-17.53,-12.02,;-17.53,-10.47,;-16.2,-9.71,;-16.2,-8.17,;-17.52,-7.41,;-14.86,-7.41,;-17.53,-15.08,;-17.53,-16.63,;-16.18,-14.32,;-14.85,-15.09,;-14.85,-16.63,;-13.54,-17.39,;-13.54,-18.94,;-14.87,-19.72,;-12.18,-19.71,;-13.54,-14.32,;-13.54,-12.78,;-12.19,-15.09,;-10.86,-14.33,;-10.86,-12.79,;-9.51,-12.02,;-9.51,-10.48,;-8.18,-9.72,;-8.18,-8.18,;-9.52,-7.42,;-6.84,-7.41,;-9.51,-15.11,;-9.51,-16.63,;-8.2,-14.33,;-6.85,-15.11,;-6.85,-16.64,;-5.52,-17.42,;-5.52,-18.94,;-4.2,-19.72,;-4.2,-21.27,;-5.52,-14.33,;-5.52,-12.79,;-4.19,-15.11,;-2.85,-14.33,;-2.85,-12.81,;-1.53,-15.11,;-1.53,-16.64,;-.2,-14.34,;1.14,-15.12,;2.46,-14.34,;2.46,-12.82,;3.81,-15.12,;5.13,-14.34,;5.14,-3.92,;6.49,-3.13,;50.46,-3.19,;50.41,-14.4,;49.07,-15.18,;47.74,-14.4,;46.4,-15.18,;46.4,-16.7,;45.07,-14.39,;45.07,-12.87,;46.4,-12.09,;43.75,-15.17,;42.41,-14.39,;42.41,-12.87,;41.08,-15.17,;39.75,-14.39,;38.42,-15.15,;38.42,-16.7,;37.09,-14.39,;37.09,-12.85,;38.42,-12.08,;39.76,-12.87,;41.08,-12.09,;41.09,-10.55,;39.76,-9.78,;38.42,-10.54,;35.75,-15.15,;34.42,-14.38,;34.42,-12.84,;33.1,-15.15,;31.76,-14.38,;30.44,-15.14,;30.44,-16.69,;29.09,-14.38,;29.09,-12.84,;30.44,-12.08,;30.44,-10.54,;31.76,-9.77,;31.76,-8.23,;27.77,-15.14,;26.44,-14.38,;26.44,-12.84,;25.1,-15.14,;25.1,-16.68,;26.44,-17.45,;27.84,-16.82,;28.87,-17.98,;28.09,-19.3,;28.57,-20.76,;27.53,-21.91,;26.03,-21.59,;25.57,-20.12,;26.59,-18.98,;23.78,-14.38,;22.44,-15.14,;22.44,-16.68,;21.11,-14.37,;21.11,-12.83,;22.44,-12.07,;23.78,-12.83,;25.1,-12.07,;25.1,-10.53,;23.78,-9.77,;22.44,-10.53,;19.79,-15.13,;18.44,-14.37,;18.44,-12.83,;17.12,-15.13,;17.12,-16.68,;18.44,-17.44,;19.76,-16.68,;21.1,-17.45,;21.09,-18.99,;19.75,-19.75,;18.44,-18.98,;15.78,-14.37,;14.45,-15.13,;14.45,-16.67,;13.11,-14.37,;13.11,-12.83,;14.45,-12.04,;15.78,-12.83,;14.45,-10.52,;11.79,-15.13,;10.46,-14.36,;10.46,-12.82,;9.12,-15.12,;9.12,-16.67,;10.46,-17.43,;10.46,-18.98,;11.78,-19.74,;11.78,-21.28,;7.79,-14.36,;6.47,-15.12,;6.47,-16.67,;33.1,-16.69,;31.76,-17.46,;34.42,-17.45,;41.08,-16.7,;39.75,-17.48,;42.41,-17.48,;49.07,-16.71,;47.74,-17.49,;50.41,-17.49,)|
Show InChI InChI=1S/C137H207N41O39S3/c1-69(154-113(194)82(37-19-22-47-138)159-115(196)85(40-25-50-149-136(145)146)160-118(199)87(44-45-106(188)189)163-116(197)86(41-26-51-150-137(147)148)164-130(211)101-43-27-52-177(101)133(214)72(4)156-114(195)88(46-54-218-7)158-110(191)71(3)155-129(210)100-42-28-53-178(100)134(215)95(61-104(144)186)171-126(207)96(65-180)172-124(205)93(59-102(142)184)165-111(192)70(2)153-112(193)80(141)64-179)109(190)152-63-105(187)157-98-67-219-220-68-99(135(216)217)174-127(208)97(66-181)173-132(213)108(74(6)183)176-125(206)91(57-77-33-15-10-16-34-77)170-131(212)107(73(5)182)175-119(200)84(39-21-24-49-140)161-122(203)92(58-78-62-151-81-36-18-17-35-79(78)81)168-121(202)90(56-76-31-13-9-14-32-76)166-120(201)89(55-75-29-11-8-12-30-75)167-123(204)94(60-103(143)185)169-117(198)83(162-128(98)209)38-20-23-48-139/h8-18,29-36,62,69-74,80,82-101,107-108,151,179-183H,19-28,37-61,63-68,138-141H2,1-7H3,(H2,142,184)(H2,143,185)(H2,144,186)(H,152,190)(H,153,193)(H,154,194)(H,155,210)(H,156,195)(H,157,187)(H,158,191)(H,159,196)(H,160,199)(H,161,203)(H,162,209)(H,163,197)(H,164,211)(H,165,192)(H,166,201)(H,167,204)(H,168,202)(H,169,198)(H,170,212)(H,171,207)(H,172,205)(H,173,213)(H,174,208)(H,175,200)(H,176,206)(H,188,189)(H,216,217)(H4,145,146,149)(H4,147,148,150)/t69-,70-,71-,72-,73+,74+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by PDSP Ki Database




Mol Pharmacol 42: 939-46 (1992)


BindingDB Entry DOI: 10.7270/Q2N0150Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK1 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434787
PNG
(CHEMBL2386635)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,wD:15.17,1.1,(49.07,-5.95,;48.31,-7.29,;46.77,-7.3,;49.09,-8.62,;48.48,-10.02,;49.62,-11.04,;49.62,-12.58,;50.95,-13.35,;52.28,-12.58,;53.75,-13.05,;54.65,-11.81,;53.75,-10.56,;52.28,-11.04,;50.94,-10.26,;50.61,-8.77,;51.68,-7.66,;53.17,-8.05,;54.24,-6.95,;53.83,-5.47,;54.9,-4.37,;56.39,-4.75,;57.88,-5.12,;52.34,-5.09,;51.26,-6.19,)|
Show InChI InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399015
PNG
(CHEMBL2178804)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(n1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H13Cl2N7O/c1-25-8-13(15(24-25)10-6-9(18)2-3-12(10)19)22-17(27)11-7-21-26-5-4-14(20)23-16(11)26/h2-8H,1H3,(H2,20,23)(H,22,27)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399014
PNG
(CHEMBL2178805)
Show SMILES Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
Show InChI InChI=1S/C18H16ClN7O/c1-10-3-4-11(19)7-12(10)16-14(9-25(2)24-16)22-18(27)13-8-21-26-6-5-15(20)23-17(13)26/h3-9H,1-2H3,(H2,20,23)(H,22,27)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
SSTR4


(RAT)
BDBM50059090
PNG
(10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionyla...)
Show SMILES CC(O)[C@H](CO)NC(=O)[C@@H]1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(C)O)C(=O)N1
Show InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29?,34?,36-,37-,38-,39+,40?,41+,42-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by PDSP Ki Database




Mol Pharmacol 42: 939-46 (1992)


BindingDB Entry DOI: 10.7270/Q2N0150Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261255
PNG
(CHEMBL4084436)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99582
PNG
(US8501936, 81)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc3cccc(-c4ccc(cc4)S(C)(=O)=O)n3n2)cc1
Show InChI InChI=1S/C24H26N6O2S/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(13-7-18)33(2,31)32/h3-13H,14-17H2,1-2H3,(H,25,27)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399016
PNG
(CHEMBL2178803 | US8637526, 225)
Show SMILES Cc1ccc(C)c(c1)-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
Show InChI InChI=1S/C19H19N7O/c1-11-4-5-12(2)13(8-11)17-15(10-25(3)24-17)22-19(27)14-9-21-26-7-6-16(20)23-18(14)26/h4-10H,1-3H3,(H2,20,23)(H,22,27)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434786
PNG
(CHEMBL2386636)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1 |r,wU:18.21,wD:15.17,1.1,(64.55,-7.04,;63.79,-8.38,;62.25,-8.39,;64.57,-9.71,;63.96,-11.11,;65.11,-12.13,;65.11,-13.67,;66.43,-14.44,;67.77,-13.67,;69.24,-14.14,;70.14,-12.89,;69.23,-11.65,;67.77,-12.13,;66.42,-11.35,;66.1,-9.86,;67.17,-8.75,;68.66,-9.14,;69.73,-8.04,;69.32,-6.55,;70.39,-5.46,;71.88,-5.84,;72.96,-4.73,;74.03,-3.63,;67.82,-6.17,;66.74,-7.28,)|
Show InChI InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399019
PNG
(CHEMBL2178801)
Show SMILES COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438673
PNG
(CHEMBL2414535)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3ccc(cc3)C(=O)N3CCOCC3)nc12
Show InChI InChI=1S/C24H23N5O4S/c1-34(31,32)20-10-6-17(7-11-20)21-3-2-12-29-22(21)26-24(27-29)25-19-8-4-18(5-9-19)23(30)28-13-15-33-16-14-28/h2-12H,13-16H2,1H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Val-Arg as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50391996
PNG
(CHEMBL2152300)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1cnc2cnc3[nH]ccc3c12 |r|
Show InChI InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261268
PNG
(CHEMBL4062758)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399021
PNG
(CHEMBL2178799 | US8999998, 28)
Show SMILES Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H12Cl2N6O/c1-24-9-14(15(23-24)11-7-10(18)3-4-13(11)19)22-17(26)12-8-21-25-6-2-5-20-16(12)25/h2-9H,1H3,(H,22,26)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261261
PNG
(CHEMBL4075453)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261256
PNG
(CHEMBL4071399)
PDB

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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120128
PNG
(US8697708, 2)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1
Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438666
PNG
(CHEMBL2414542)
Show SMILES CC(C)n1cc(cn1)-c1cccn2nc(Nc3ccc(cc3)C(O)=O)nc12
Show InChI InChI=1S/C19H18N6O2/c1-12(2)25-11-14(10-20-25)16-4-3-9-24-17(16)22-19(23-24)21-15-7-5-13(6-8-15)18(26)27/h3-12H,1-2H3,(H,21,23)(H,26,27)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438670
PNG
(CHEMBL2414538)
Show SMILES CC(C)Cn1cc(cn1)-c1cccn2nc(Nc3ccc(cc3)C(O)=O)nc12
Show InChI InChI=1S/C20H20N6O2/c1-13(2)11-25-12-15(10-21-25)17-4-3-9-26-18(17)23-20(24-26)22-16-7-5-14(6-8-16)19(27)28/h3-10,12-13H,11H2,1-2H3,(H,22,24)(H,27,28)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438667
PNG
(CHEMBL2414541)
Show SMILES OC(=O)c1ccc(Nc2nc3c(cccn3n2)-c2cnn(c2)C2CCCCC2)cc1
Show InChI InChI=1S/C22H22N6O2/c29-21(30)15-8-10-17(11-9-15)24-22-25-20-19(7-4-12-27(20)26-22)16-13-23-28(14-16)18-5-2-1-3-6-18/h4,7-14,18H,1-3,5-6H2,(H,24,26)(H,29,30)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.550n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified TYK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438688
PNG
(CHEMBL2414544)
Show SMILES COc1ccc(cc1)-c1cccc2nc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261254
PNG
(CHEMBL4074130)
PDB

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261274
PNG
(CHEMBL4062680)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438674
PNG
(CHEMBL2414534)
Show SMILES CN(C)C(=O)c1ccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C22H21N5O3S/c1-26(2)21(28)16-6-10-17(11-7-16)23-22-24-20-19(5-4-14-27(20)25-22)15-8-12-18(13-9-15)31(3,29)30/h4-14H,1-3H3,(H,23,25)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261270
PNG
(CHEMBL4093872)
PDB

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50399020
PNG
(CHEMBL2178800)
Show SMILES Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C18H15ClN6O/c1-11-4-5-12(19)8-13(11)16-15(10-24(2)23-16)22-18(26)14-9-21-25-7-3-6-20-17(14)25/h3-10H,1-2H3,(H,22,26)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of purified JAK2 incubated for 30 mins


J Med Chem 55: 10090-107 (2012)


Article DOI: 10.1021/jm3012239
BindingDB Entry DOI: 10.7270/Q2Q241D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261276
PNG
(CHEMBL4092116)
PDB

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402094
PNG
(CHEMBL2206639)
Show SMILES CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
Show InChI InChI=1S/C18H23N5O2S/c1-26(24,25)21-7-5-16-22-14-10-20-18-13(4-6-19-18)17(14)23(16)15-9-11-2-3-12(15)8-11/h4,6,10-12,15,21H,2-3,5,7-9H2,1H3,(H,19,20)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438668
PNG
(CHEMBL2414540)
Show SMILES OC(=O)c1ccc(Nc2nc3c(cccn3n2)-c2cnn(c2)C2CCCC2)cc1
Show InChI InChI=1S/C21H20N6O2/c28-20(29)14-7-9-16(10-8-14)23-21-24-19-18(6-3-11-26(19)25-21)15-12-22-27(13-15)17-4-1-2-5-17/h3,6-13,17H,1-2,4-5H2,(H,23,25)(H,28,29)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50441540
PNG
(CHEMBL2436944)
Show SMILES O=c1[nH]ccc2c(N[C@@H]3CCC[C@@H]3C#N)nc(nc12)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h4-5,7-9,12H,1-3H2,(H,18,24)(H,19,20)(H,21,22,23)/t9-,12-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261260
PNG
(CHEMBL4069942)
PDB

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438685
PNG
(CHEMBL2414549)
Show SMILES CC(C)c1cccc(c1)-c1cccc2nc(Nc3ccnc(CO)c3)nn12
Show InChI InChI=1S/C21H21N5O/c1-14(2)15-5-3-6-16(11-15)19-7-4-8-20-24-21(25-26(19)20)23-17-9-10-22-18(12-17)13-27/h3-12,14,27H,13H2,1-2H3,(H,22,23,25)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50392011
PNG
(CHEMBL2152401)
Show SMILES N#CCCN1CCC(CC1)n1cnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C16H18N6/c17-5-1-7-21-8-3-12(4-9-21)22-11-20-14-10-19-16-13(15(14)22)2-6-18-16/h2,6,10-12H,1,3-4,7-9H2,(H,18,19)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261257
PNG
(CHEMBL4099854)
PDB

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261273
PNG
(CHEMBL4076947)
PDB

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50438671
PNG
(CHEMBL2414537)
Show SMILES COc1ccc(cc1)-c1cccn2nc(Nc3cnn(c3)C3CCOCC3)nc12
Show InChI InChI=1S/C21H22N6O2/c1-28-18-6-4-15(5-7-18)19-3-2-10-26-20(19)24-21(25-26)23-16-13-22-27(14-16)17-8-11-29-12-9-17/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,23,25)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5014-21 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.008
BindingDB Entry DOI: 10.7270/Q29S1SF2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261269
PNG
(CHEMBL4092191)
PDB

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261283
PNG
(CHEMBL4093172)
PDB

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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.022
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434782
PNG
(CHEMBL2386640)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 |r|
Show InChI InChI=1S/C16H20N4O/c1-10(21)16-19-13-9-18-15-12(7-8-17-15)14(13)20(16)11-5-3-2-4-6-11/h7-11,21H,2-6H2,1H3,(H,17,18)/t10-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
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