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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 669   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286099
PNG
(N-(5-(ethylsulfonyl)-5-azaspiro[2.4]heptan-7-yl)-N...)
Show SMILES CCS(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
Show InChI InChI=1S/C15H21N5O2S/c1-3-23(21,22)20-8-12(15(9-20)5-6-15)19(2)14-11-4-7-16-13(11)17-10-18-14/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,16,17,18)
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n/an/a 2.80n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286098
PNG
((R)-3-((7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)...)
Show SMILES CN([C@H]1CN(CC11CC1)S(=O)(=O)c1cccc(c1)C#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C20H20N6O2S/c1-25(19-16-5-8-22-18(16)23-13-24-19)17-11-26(12-20(17)6-7-20)29(27,28)15-4-2-3-14(9-15)10-21/h2-5,8-9,13,17H,6-7,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286095
PNG
((R)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM286098
PNG
((R)-3-((7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)...)
Show SMILES CN([C@H]1CN(CC11CC1)S(=O)(=O)c1cccc(c1)C#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C20H20N6O2S/c1-25(19-16-5-8-22-18(16)23-13-24-19)17-11-26(12-20(17)6-7-20)29(27,28)15-4-2-3-14(9-15)10-21/h2-5,8-9,13,17H,6-7,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
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n/an/a 24.7n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286096
PNG
(3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino...)
Show SMILES CN(C1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)
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n/an/a 29.3n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM286096
PNG
(3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino...)
Show SMILES CN(C1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)
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n/an/a 40.4n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286098
PNG
((R)-3-((7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)...)
Show SMILES CN([C@H]1CN(CC11CC1)S(=O)(=O)c1cccc(c1)C#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C20H20N6O2S/c1-25(19-16-5-8-22-18(16)23-13-24-19)17-11-26(12-20(17)6-7-20)29(27,28)15-4-2-3-14(9-15)10-21/h2-5,8-9,13,17H,6-7,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
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n/an/a 58.6n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM286098
PNG
((R)-3-((7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)...)
Show SMILES CN([C@H]1CN(CC11CC1)S(=O)(=O)c1cccc(c1)C#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C20H20N6O2S/c1-25(19-16-5-8-22-18(16)23-13-24-19)17-11-26(12-20(17)6-7-20)29(27,28)15-4-2-3-14(9-15)10-21/h2-5,8-9,13,17H,6-7,11-12H2,1H3,(H,22,23,24)/t17-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286096
PNG
(3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino...)
Show SMILES CN(C1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)
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n/an/a 148n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM286099
PNG
(N-(5-(ethylsulfonyl)-5-azaspiro[2.4]heptan-7-yl)-N...)
Show SMILES CCS(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
Show InChI InChI=1S/C15H21N5O2S/c1-3-23(21,22)20-8-12(15(9-20)5-6-15)19(2)14-11-4-7-16-13(11)17-10-18-14/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,16,17,18)
PDB

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n/an/a 198n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM286095
PNG
((R)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1
PDB

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n/an/a 252n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286095
PNG
((R)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1
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n/an/a 412n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286099
PNG
(N-(5-(ethylsulfonyl)-5-azaspiro[2.4]heptan-7-yl)-N...)
Show SMILES CCS(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
Show InChI InChI=1S/C15H21N5O2S/c1-3-23(21,22)20-8-12(15(9-20)5-6-15)19(2)14-11-4-7-16-13(11)17-10-18-14/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,16,17,18)
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n/an/a 422n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM286096
PNG
(3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino...)
Show SMILES CN(C1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)
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n/an/a 694n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286097
PNG
((S)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1
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n/an/a 787n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM286097
PNG
((S)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM286097
PNG
((S)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM286099
PNG
(N-(5-(ethylsulfonyl)-5-azaspiro[2.4]heptan-7-yl)-N...)
Show SMILES CCS(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
Show InChI InChI=1S/C15H21N5O2S/c1-3-23(21,22)20-8-12(15(9-20)5-6-15)19(2)14-11-4-7-16-13(11)17-10-18-14/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,16,17,18)
PDB

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n/an/a>1.00E+3n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM286097
PNG
((S)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
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UniChem
US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM286095
PNG
((R)-3-(7-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)a...)
Show SMILES CN([C@H]1CN(CC11CC1)C(=O)CC#N)c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C16H18N6O/c1-21(15-11-3-7-18-14(11)19-10-20-15)12-8-22(13(23)2-6-17)9-16(12)4-5-16/h3,7,10,12H,2,4-5,8-9H2,1H3,(H,18,19,20)/t12-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.09E+3n/an/an/an/an/an/a



YANG JI CHEMICAL CO., LTD.; HAN WHA PHARMA CO., LTD.

US Patent


Assay Description
Kinases used were human-derived JAK1, JAK2, JAK3, and TYK2 (Millipore, Germany). Each of these kinases was diluted with a suitable buffer solution as...


US Patent US10081635 (2018)


BindingDB Entry DOI: 10.7270/Q2R213D4
More data for this
Ligand-Target Pair