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Compile Data Set for Download or QSAR

Found 4861 hits with Last Name = 'yuen' and Initial = 'p'   
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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312904
PNG
((5R)-1-[3-[2-[(3R)-3-hydroxy- 1-methyl-2-oxo-pyrro...)
Show SMILES C[C@@H]1Cc2c(C1)n(nc2C(N)=O)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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0.0500n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312785
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1cnc2n(nc(C(N)=O)c2c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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0.0500n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312906
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CNc1nc2n(nc(C(N)=O)c2s1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312905
PNG
(5-amino-2-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-p...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)c(N)s2)C1=O |r|
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0.0500n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312864
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1ccc2c(nn(-c3cccc(c3)C#C[C@]3(O)CCN(C)C3=O)c2n1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312885
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3ccc(C)nc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312899
PNG
(6-fluoro-1-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3ccc(F)cc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312839
PNG
(4-(ethylamino)-1-[3-[2-[(3R)- 3-hydroxy-1-methyl-2...)
Show SMILES CCNc1nccc2n(nc(C(N)=O)c12)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312850
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1cc2n(nc(C(N)=O)c2cn1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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0.0500n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312787
PNG
(6-chloro-1-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cnc(Cl)cc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312788
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3ccccc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312796
PNG
(8-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3cccnc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312801
PNG
(7-cyano-1-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-p...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3ccc(cc23)C#N)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312805
PNG
(7-chloro-1-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3ccc(Cl)cc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312806
PNG
(1,7-bis[3-[2-[(3R)-3-hydroxy- 1-methyl-2-oxo-pyrro...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3ccc(cc23)-c2cccc(c2)C#C[C@]2(O)CCN(C)C2=O)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312808
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1ccn2c(nc(-c3cccc(c3)C#C[C@]3(O)CCN(C)C3=O)c2c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312809
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1ccc2c(nc(C(N)=O)n2c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312816
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cc(ccc23)-n2cnc(C)c2)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312724
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1ccc2n(nc(C(N)=O)c2c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312760
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CNc1nccc2n(nc(C(N)=O)c12)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312776
PNG
(1-[4-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1ccc2n(nc(C(N)=O)c2c1)-c1cc(ccn1)C#C[C@]1(O)CCN(C)C1=O |r|
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0.0500n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312907
PNG
(2-[2-fluoro-5-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccc(F)c(c2)-c2nc(C(N)=O)c(C)s2)C1=O |r|
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0.0530n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312804
PNG
(6-chloro-1-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3cc(Cl)ccc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
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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0.0600 -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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Genentech, Inc.

US Patent




US Patent US9604984 (2017)


BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312812
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)C2N=C(C(N)=O)c3cc(ccc23)-c2ccn(C)n2)C1=O |r,t:16|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
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)


BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312813
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cc(ccc23)-c2ccn(C)n2)C1=O |r|
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0.0700n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312711
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3ccccc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312823
PNG
(5-[1-(2-hydroxyethyl)pyrazol- 4-yl]-1-[3-[2-[(3R)-...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cc(ccc23)-c2cnn(CCO)c2)C1=O |r|
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0.0700n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM366982
PNG
(4,4,4-trifluoro-1-[4-[2- [4-[4-(4-pyridyl)-1,4- di...)
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Article
0.0800n/an/an/an/an/an/an/an/a



Duquesne University





J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312765
PNG
(5-fluoro-1-[4-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccnc(c2)-n2nc(C(N)=O)c3cc(F)ccc23)C1=O |r|
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0.0800n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312764
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cccnc23)C1=O |r|
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0.0800n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312822
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CNC(=O)c1ccc2n(nc(C(N)=O)c2c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312866
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3ccc(nc23)-c2cnn(C)c2)C1=O |r|
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0.0900n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
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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Genentech, Inc.

US Patent




US Patent US9604984 (2017)


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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Genentech, Inc.

US Patent




US Patent US9604984 (2017)


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 ITK/TSK


(Homo sapiens (Human))
BDBM50086681
PNG
(CHEMBL3426309)
Show SMILES [H][C@]12Cc3c(C[C@@]1(C)C2(F)F)[nH]nc3C(=O)Nc1cnn(c1)[C@H](c1ccccc1)[C@@]1([H])CCCCS1(=O)=O |r|
Show InChI InChI=1/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/s2
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0.0900n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312763
PNG
(1-[4-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccnc(c2)-n2nc(C(N)=O)c3ccccc23)C1=O |r|
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0.0980n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312903
PNG
((5S)-1-[3-[2-[(3R)-3-hydroxy- 1-methyl-2-oxo-pyrro...)
Show SMILES C[C@H]1Cc2c(C1)n(nc2C(N)=O)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O |r|
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0.100n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312888
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3ccc(cc23)C(N)=O)C1=O |r|
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0.100n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312891
PNG
(1-[3-[(3R)-3-hydroxy-3-(5- methyl-1,3,4-oxadiazol-...)
Show SMILES COc1ccn2c(nc(-c3cccc(c3)C#C[C@@](C)(O)c3nnc(C)o3)c2c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312896
PNG
(6-chloro-1-[2-fluoro-5-[2-[(3R)- 3-hydroxy-1-methy...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccc(F)c(c2)-c2nc(C(N)=O)n3cc(Cl)ccc23)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
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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Genentech, Inc.

US Patent




US Patent US9604984 (2017)


BindingDB Entry DOI: 10.7270/Q26D5W25
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312814
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cc(cnc23)-c2cnn(C)c2)C1=O |r|
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Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
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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US Patent
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
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM312774
PNG
(6-fluoro-1-[4-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccnc(c2)-n2nc(C(N)=O)c3ccc(F)cc23)C1=O |r|
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US Patent
0.100n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US9605005 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W61
More data for this
Ligand-Target Pair
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