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USPatent US10294226

Compile data set for download or QSAR
Found 60 hits of Enzyme Inhibition Constant Data   
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))		BDBM387821
PNG
(N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cycl...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387823
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,-.96,;-2.79,.37,;-1.25,.37,;-.48,-.96,;-1.11,-2.37,;.04,-3.4,;.04,-4.94,;1.37,-5.71,;2.7,-4.94,;4.17,-5.41,;5.07,-4.17,;4.17,-2.92,;2.7,-3.4,;1.37,-2.63,;1.05,-1.12,;2.08,.02,;3.59,-.3,;4.62,.85,;4.14,2.31,;5.17,3.46,;6.68,3.14,;8.18,2.82,;2.63,2.63,;1.6,1.49,;-3.56,1.71,;-5.1,1.71,;-5.87,3.04,;-5.1,4.37,;-5.87,5.71,;-7.41,5.71,;-8.18,4.37,;-7.41,3.04,)|
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387815
PNG
(US10294226, Compound A | US10487083, Example A | U...)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387815
PNG
(US10294226, Compound A | US10487083, Example A | U...)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387816
PNG
(US10294226, Compound B | US11059823, Example B)
Show SMILES OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:17.20,wD:14.16,(-4.33,.37,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387816
PNG
(US10294226, Compound B | US11059823, Example B)
Show SMILES OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:17.20,wD:14.16,(-4.33,.37,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387819
PNG
(2-((1r,4r)-4-(2-(1H-Imidazol-4-yl)imidazo[4,5-d]py...)
Show SMILES N#CC[C@H]1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)-c1c[nH]cn1 |r,wU:3.2,(5.45,3.94,;3.94,4.26,;2.44,4.58,;1.41,3.44,;1.88,1.97,;.85,.83,;-.65,1.15,;-1.13,2.61,;-.1,3.76,;-1.68,0,;-3.22,.17,;-3.84,-1.24,;-2.7,-2.27,;-2.7,-3.81,;-1.36,-4.58,;-.03,-3.81,;1.43,-4.29,;2.34,-3.04,;1.43,-1.8,;-.03,-2.27,;-1.36,-1.5,;-3.99,1.5,;-5.45,1.97,;-5.45,3.51,;-3.99,3.99,;-3.08,2.74,)|
Show InChI InChI=1S/C19H17N7/c20-7-5-12-1-3-13(4-2-12)26-17-14-6-8-22-18(14)23-10-15(17)25-19(26)16-9-21-11-24-16/h6,8-13H,1-5H2/b19-16-/t12-,13?
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387817
PNG
(US10294226, Compound C)
Show SMILES C[C@@H](O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:19.22,1.1,wD:16.18,(-5.1,-.96,;-4.33,.37,;-5.1,1.71,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387816
PNG
(US10294226, Compound B | US11059823, Example B)
Show SMILES OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:17.20,wD:14.16,(-4.33,.37,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a<0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387824
PNG
(N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanom...)
Show SMILES CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387817
PNG
(US10294226, Compound C)
Show SMILES C[C@@H](O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:19.22,1.1,wD:16.18,(-5.1,-.96,;-4.33,.37,;-5.1,1.71,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387826
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cn1 |r,wU:23.26,wD:20.22,(-8.49,1.71,;-7.16,.94,;-5.7,1.41,;-4.79,.17,;-3.25,.17,;-2.48,1.5,;-3.25,2.83,;-.94,1.5,;-.17,.17,;-.8,-1.24,;.35,-2.27,;.35,-3.81,;1.68,-4.58,;3.01,-3.81,;4.48,-4.29,;5.38,-3.04,;4.48,-1.8,;3.01,-2.27,;1.68,-1.5,;1.36,0,;2.39,1.15,;3.9,.83,;4.93,1.97,;4.45,3.44,;5.48,4.58,;6.99,4.26,;8.49,3.94,;2.95,3.76,;1.91,2.61,;-5.7,-1.08,;-7.16,-.6,)|
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387820
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CC1 |r,wU:18.21,wD:15.17,(-5.21,-1.06,;-4.44,.27,;-2.9,.27,;-2.13,-1.06,;-2.75,-2.47,;-1.61,-3.5,;-1.61,-5.04,;-.27,-5.81,;1.06,-5.04,;2.52,-5.52,;3.43,-4.27,;2.52,-3.03,;1.06,-3.5,;-.27,-2.73,;-.59,-1.22,;.44,-.08,;1.94,-.4,;2.97,.74,;2.5,2.21,;3.53,3.35,;5.03,3.03,;6.54,2.72,;.99,2.53,;-.04,1.38,;-5.21,1.6,;-4.44,2.94,;-5.21,4.27,;-5.21,5.81,;-6.54,5.04,)|
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387822
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,.17,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-3.56,2.83,;-5.1,2.83,;-5.87,4.17,;-7.41,4.17,;-8.18,2.83,;-7.41,1.5,;-5.87,1.5,)|
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387818
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387828
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cc[nH]n1 |r,wU:18.21,wD:15.17,(-3.92,.17,;-3.15,1.5,;-1.61,1.5,;-.84,.17,;-1.46,-1.24,;-.32,-2.27,;-.32,-3.81,;1.01,-4.58,;2.35,-3.81,;3.81,-4.29,;4.72,-3.04,;3.81,-1.8,;2.35,-2.27,;1.01,-1.5,;.69,0,;1.72,1.15,;3.23,.83,;4.26,1.97,;3.78,3.44,;4.82,4.58,;6.32,4.26,;7.83,3.94,;2.28,3.76,;1.25,2.61,;-3.92,2.83,;-5.46,2.83,;-6.36,4.08,;-7.83,3.6,;-7.83,2.06,;-6.36,1.59,)|
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387825
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CCC1 |r,wU:22.25,wD:19.21,(-7.69,-.4,;-6.36,-1.17,;-5.59,.17,;-4.05,.17,;-3.28,1.5,;-4.05,2.83,;-1.74,1.5,;-.97,.17,;-1.6,-1.24,;-.45,-2.27,;-.45,-3.81,;.88,-4.58,;2.21,-3.81,;3.68,-4.29,;4.58,-3.04,;3.68,-1.8,;2.21,-2.27,;.88,-1.5,;.56,0,;1.59,1.15,;3.1,.83,;4.13,1.97,;3.65,3.44,;4.68,4.58,;6.19,4.26,;7.69,3.94,;2.15,3.76,;1.11,2.61,;-4.87,-1.57,;-5.27,-3.05,;-6.76,-2.66,)|
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387817
PNG
(US10294226, Compound C)
Show SMILES C[C@@H](O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:19.22,1.1,wD:16.18,(-5.1,-.96,;-4.33,.37,;-5.1,1.71,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387815
PNG
(US10294226, Compound A | US10487083, Example A | U...)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 0.900n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387829
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1 |r,wU:22.25,wD:19.21,(-7.77,-.77,;-6.28,-1.17,;-5.51,.17,;-3.97,.17,;-3.2,1.5,;-3.97,2.83,;-1.66,1.5,;-.89,.17,;-1.52,-1.24,;-.38,-2.27,;-.38,-3.81,;.96,-4.58,;2.29,-3.81,;3.76,-4.29,;4.66,-3.04,;3.76,-1.8,;2.29,-2.27,;.96,-1.5,;.64,0,;1.67,1.15,;3.17,.83,;4.2,1.97,;3.73,3.44,;4.76,4.58,;6.27,4.26,;7.77,3.94,;2.22,3.76,;1.19,2.61,;-6.28,-2.71,;-4.95,-1.94,)|
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n/an/a 0.900n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387819
PNG
(2-((1r,4r)-4-(2-(1H-Imidazol-4-yl)imidazo[4,5-d]py...)
Show SMILES N#CC[C@H]1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)-c1c[nH]cn1 |r,wU:3.2,(5.45,3.94,;3.94,4.26,;2.44,4.58,;1.41,3.44,;1.88,1.97,;.85,.83,;-.65,1.15,;-1.13,2.61,;-.1,3.76,;-1.68,0,;-3.22,.17,;-3.84,-1.24,;-2.7,-2.27,;-2.7,-3.81,;-1.36,-4.58,;-.03,-3.81,;1.43,-4.29,;2.34,-3.04,;1.43,-1.8,;-.03,-2.27,;-1.36,-1.5,;-3.99,1.5,;-5.45,1.97,;-5.45,3.51,;-3.99,3.99,;-3.08,2.74,)|
Show InChI InChI=1S/C19H17N7/c20-7-5-12-1-3-13(4-2-12)26-17-14-6-8-22-18(14)23-10-15(17)25-19(26)16-9-21-11-24-16/h6,8-13H,1-5H2/b19-16-/t12-,13?
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM387827
PNG
(N-(4-(Cyanomethyl)bicyclo[2.2.1]heptan-1-yl)-2-(1-...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CCC(CC#N)(CC1)C2 |r,wU:18.21,wD:15.17,(-5.87,-1.63,;-5.1,-.29,;-3.56,-.29,;-2.79,-1.63,;-3.42,-3.03,;-2.27,-4.06,;-2.27,-5.6,;-.94,-6.37,;.39,-5.6,;1.86,-6.08,;2.76,-4.83,;1.86,-3.59,;.39,-4.06,;-.94,-3.29,;-1.26,-1.79,;-.23,-.64,;1.28,-.96,;2.31,.18,;1.83,1.64,;2.86,2.79,;4.37,2.47,;5.87,2.15,;.32,1.97,;-.71,.82,;-5.87,1.04,;-5.1,2.37,;-3.56,2.37,;-2.79,3.71,;-3.56,5.04,;-2.79,6.37,;-1.25,6.37,;.29,6.37,;-5.1,5.04,;-5.87,3.71,;-4.7,3.86,)|
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387823
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,-.96,;-2.79,.37,;-1.25,.37,;-.48,-.96,;-1.11,-2.37,;.04,-3.4,;.04,-4.94,;1.37,-5.71,;2.7,-4.94,;4.17,-5.41,;5.07,-4.17,;4.17,-2.92,;2.7,-3.4,;1.37,-2.63,;1.05,-1.12,;2.08,.02,;3.59,-.3,;4.62,.85,;4.14,2.31,;5.17,3.46,;6.68,3.14,;8.18,2.82,;2.63,2.63,;1.6,1.49,;-3.56,1.71,;-5.1,1.71,;-5.87,3.04,;-5.1,4.37,;-5.87,5.71,;-7.41,5.71,;-8.18,4.37,;-7.41,3.04,)|
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387823
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,-.96,;-2.79,.37,;-1.25,.37,;-.48,-.96,;-1.11,-2.37,;.04,-3.4,;.04,-4.94,;1.37,-5.71,;2.7,-4.94,;4.17,-5.41,;5.07,-4.17,;4.17,-2.92,;2.7,-3.4,;1.37,-2.63,;1.05,-1.12,;2.08,.02,;3.59,-.3,;4.62,.85,;4.14,2.31,;5.17,3.46,;6.68,3.14,;8.18,2.82,;2.63,2.63,;1.6,1.49,;-3.56,1.71,;-5.1,1.71,;-5.87,3.04,;-5.1,4.37,;-5.87,5.71,;-7.41,5.71,;-8.18,4.37,;-7.41,3.04,)|
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n/an/a 1.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387819
PNG
(2-((1r,4r)-4-(2-(1H-Imidazol-4-yl)imidazo[4,5-d]py...)
Show SMILES N#CC[C@H]1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)-c1c[nH]cn1 |r,wU:3.2,(5.45,3.94,;3.94,4.26,;2.44,4.58,;1.41,3.44,;1.88,1.97,;.85,.83,;-.65,1.15,;-1.13,2.61,;-.1,3.76,;-1.68,0,;-3.22,.17,;-3.84,-1.24,;-2.7,-2.27,;-2.7,-3.81,;-1.36,-4.58,;-.03,-3.81,;1.43,-4.29,;2.34,-3.04,;1.43,-1.8,;-.03,-2.27,;-1.36,-1.5,;-3.99,1.5,;-5.45,1.97,;-5.45,3.51,;-3.99,3.99,;-3.08,2.74,)|
Show InChI InChI=1S/C19H17N7/c20-7-5-12-1-3-13(4-2-12)26-17-14-6-8-22-18(14)23-10-15(17)25-19(26)16-9-21-11-24-16/h6,8-13H,1-5H2/b19-16-/t12-,13?
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387828
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cc[nH]n1 |r,wU:18.21,wD:15.17,(-3.92,.17,;-3.15,1.5,;-1.61,1.5,;-.84,.17,;-1.46,-1.24,;-.32,-2.27,;-.32,-3.81,;1.01,-4.58,;2.35,-3.81,;3.81,-4.29,;4.72,-3.04,;3.81,-1.8,;2.35,-2.27,;1.01,-1.5,;.69,0,;1.72,1.15,;3.23,.83,;4.26,1.97,;3.78,3.44,;4.82,4.58,;6.32,4.26,;7.83,3.94,;2.28,3.76,;1.25,2.61,;-3.92,2.83,;-5.46,2.83,;-6.36,4.08,;-7.83,3.6,;-7.83,2.06,;-6.36,1.59,)|
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387828
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cc[nH]n1 |r,wU:18.21,wD:15.17,(-3.92,.17,;-3.15,1.5,;-1.61,1.5,;-.84,.17,;-1.46,-1.24,;-.32,-2.27,;-.32,-3.81,;1.01,-4.58,;2.35,-3.81,;3.81,-4.29,;4.72,-3.04,;3.81,-1.8,;2.35,-2.27,;1.01,-1.5,;.69,0,;1.72,1.15,;3.23,.83,;4.26,1.97,;3.78,3.44,;4.82,4.58,;6.32,4.26,;7.83,3.94,;2.28,3.76,;1.25,2.61,;-3.92,2.83,;-5.46,2.83,;-6.36,4.08,;-7.83,3.6,;-7.83,2.06,;-6.36,1.59,)|
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n/an/a 1.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387822
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,.17,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-3.56,2.83,;-5.1,2.83,;-5.87,4.17,;-7.41,4.17,;-8.18,2.83,;-7.41,1.5,;-5.87,1.5,)|
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n/an/a 2.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387821
PNG
(N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cycl...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|
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n/an/a 2.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387822
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,.17,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-3.56,2.83,;-5.1,2.83,;-5.87,4.17,;-7.41,4.17,;-8.18,2.83,;-7.41,1.5,;-5.87,1.5,)|
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n/an/a 4.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387826
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cn1 |r,wU:23.26,wD:20.22,(-8.49,1.71,;-7.16,.94,;-5.7,1.41,;-4.79,.17,;-3.25,.17,;-2.48,1.5,;-3.25,2.83,;-.94,1.5,;-.17,.17,;-.8,-1.24,;.35,-2.27,;.35,-3.81,;1.68,-4.58,;3.01,-3.81,;4.48,-4.29,;5.38,-3.04,;4.48,-1.8,;3.01,-2.27,;1.68,-1.5,;1.36,0,;2.39,1.15,;3.9,.83,;4.93,1.97,;4.45,3.44,;5.48,4.58,;6.99,4.26,;8.49,3.94,;2.95,3.76,;1.91,2.61,;-5.7,-1.08,;-7.16,-.6,)|
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n/an/a 4.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387824
PNG
(N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanom...)
Show SMILES CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|
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n/an/a 4.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387824
PNG
(N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanom...)
Show SMILES CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|
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n/an/a 5.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387820
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CC1 |r,wU:18.21,wD:15.17,(-5.21,-1.06,;-4.44,.27,;-2.9,.27,;-2.13,-1.06,;-2.75,-2.47,;-1.61,-3.5,;-1.61,-5.04,;-.27,-5.81,;1.06,-5.04,;2.52,-5.52,;3.43,-4.27,;2.52,-3.03,;1.06,-3.5,;-.27,-2.73,;-.59,-1.22,;.44,-.08,;1.94,-.4,;2.97,.74,;2.5,2.21,;3.53,3.35,;5.03,3.03,;6.54,2.72,;.99,2.53,;-.04,1.38,;-5.21,1.6,;-4.44,2.94,;-5.21,4.27,;-5.21,5.81,;-6.54,5.04,)|
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n/an/a 6.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387827
PNG
(N-(4-(Cyanomethyl)bicyclo[2.2.1]heptan-1-yl)-2-(1-...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CCC(CC#N)(CC1)C2 |r,wU:18.21,wD:15.17,(-5.87,-1.63,;-5.1,-.29,;-3.56,-.29,;-2.79,-1.63,;-3.42,-3.03,;-2.27,-4.06,;-2.27,-5.6,;-.94,-6.37,;.39,-5.6,;1.86,-6.08,;2.76,-4.83,;1.86,-3.59,;.39,-4.06,;-.94,-3.29,;-1.26,-1.79,;-.23,-.64,;1.28,-.96,;2.31,.18,;1.83,1.64,;2.86,2.79,;4.37,2.47,;5.87,2.15,;.32,1.97,;-.71,.82,;-5.87,1.04,;-5.1,2.37,;-3.56,2.37,;-2.79,3.71,;-3.56,5.04,;-2.79,6.37,;-1.25,6.37,;.29,6.37,;-5.1,5.04,;-5.87,3.71,;-4.7,3.86,)|
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n/an/a 6.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387826
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cn1 |r,wU:23.26,wD:20.22,(-8.49,1.71,;-7.16,.94,;-5.7,1.41,;-4.79,.17,;-3.25,.17,;-2.48,1.5,;-3.25,2.83,;-.94,1.5,;-.17,.17,;-.8,-1.24,;.35,-2.27,;.35,-3.81,;1.68,-4.58,;3.01,-3.81,;4.48,-4.29,;5.38,-3.04,;4.48,-1.8,;3.01,-2.27,;1.68,-1.5,;1.36,0,;2.39,1.15,;3.9,.83,;4.93,1.97,;4.45,3.44,;5.48,4.58,;6.99,4.26,;8.49,3.94,;2.95,3.76,;1.91,2.61,;-5.7,-1.08,;-7.16,-.6,)|
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n/an/a 6.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387825
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CCC1 |r,wU:22.25,wD:19.21,(-7.69,-.4,;-6.36,-1.17,;-5.59,.17,;-4.05,.17,;-3.28,1.5,;-4.05,2.83,;-1.74,1.5,;-.97,.17,;-1.6,-1.24,;-.45,-2.27,;-.45,-3.81,;.88,-4.58,;2.21,-3.81,;3.68,-4.29,;4.58,-3.04,;3.68,-1.8,;2.21,-2.27,;.88,-1.5,;.56,0,;1.59,1.15,;3.1,.83,;4.13,1.97,;3.65,3.44,;4.68,4.58,;6.19,4.26,;7.69,3.94,;2.15,3.76,;1.11,2.61,;-4.87,-1.57,;-5.27,-3.05,;-6.76,-2.66,)|
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387821
PNG
(N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cycl...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|
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n/an/a 6.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387825
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CCC1 |r,wU:22.25,wD:19.21,(-7.69,-.4,;-6.36,-1.17,;-5.59,.17,;-4.05,.17,;-3.28,1.5,;-4.05,2.83,;-1.74,1.5,;-.97,.17,;-1.6,-1.24,;-.45,-2.27,;-.45,-3.81,;.88,-4.58,;2.21,-3.81,;3.68,-4.29,;4.58,-3.04,;3.68,-1.8,;2.21,-2.27,;.88,-1.5,;.56,0,;1.59,1.15,;3.1,.83,;4.13,1.97,;3.65,3.44,;4.68,4.58,;6.19,4.26,;7.69,3.94,;2.15,3.76,;1.11,2.61,;-4.87,-1.57,;-5.27,-3.05,;-6.76,-2.66,)|
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387818
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 7.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387818
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 8.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387829
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1 |r,wU:22.25,wD:19.21,(-7.77,-.77,;-6.28,-1.17,;-5.51,.17,;-3.97,.17,;-3.2,1.5,;-3.97,2.83,;-1.66,1.5,;-.89,.17,;-1.52,-1.24,;-.38,-2.27,;-.38,-3.81,;.96,-4.58,;2.29,-3.81,;3.76,-4.29,;4.66,-3.04,;3.76,-1.8,;2.29,-2.27,;.96,-1.5,;.64,0,;1.67,1.15,;3.17,.83,;4.2,1.97,;3.73,3.44,;4.76,4.58,;6.27,4.26,;7.77,3.94,;2.22,3.76,;1.19,2.61,;-6.28,-2.71,;-4.95,-1.94,)|
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n/an/a 8.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387827
PNG
(N-(4-(Cyanomethyl)bicyclo[2.2.1]heptan-1-yl)-2-(1-...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CCC(CC#N)(CC1)C2 |r,wU:18.21,wD:15.17,(-5.87,-1.63,;-5.1,-.29,;-3.56,-.29,;-2.79,-1.63,;-3.42,-3.03,;-2.27,-4.06,;-2.27,-5.6,;-.94,-6.37,;.39,-5.6,;1.86,-6.08,;2.76,-4.83,;1.86,-3.59,;.39,-4.06,;-.94,-3.29,;-1.26,-1.79,;-.23,-.64,;1.28,-.96,;2.31,.18,;1.83,1.64,;2.86,2.79,;4.37,2.47,;5.87,2.15,;.32,1.97,;-.71,.82,;-5.87,1.04,;-5.1,2.37,;-3.56,2.37,;-2.79,3.71,;-3.56,5.04,;-2.79,6.37,;-1.25,6.37,;.29,6.37,;-5.1,5.04,;-5.87,3.71,;-4.7,3.86,)|
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM387829
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1 |r,wU:22.25,wD:19.21,(-7.77,-.77,;-6.28,-1.17,;-5.51,.17,;-3.97,.17,;-3.2,1.5,;-3.97,2.83,;-1.66,1.5,;-.89,.17,;-1.52,-1.24,;-.38,-2.27,;-.38,-3.81,;.96,-4.58,;2.29,-3.81,;3.76,-4.29,;4.66,-3.04,;3.76,-1.8,;2.29,-2.27,;.96,-1.5,;.64,0,;1.67,1.15,;3.17,.83,;4.2,1.97,;3.73,3.44,;4.76,4.58,;6.27,4.26,;7.77,3.94,;2.22,3.76,;1.19,2.61,;-6.28,-2.71,;-4.95,-1.94,)|
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n/an/a 9.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM387820
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CC1 |r,wU:18.21,wD:15.17,(-5.21,-1.06,;-4.44,.27,;-2.9,.27,;-2.13,-1.06,;-2.75,-2.47,;-1.61,-3.5,;-1.61,-5.04,;-.27,-5.81,;1.06,-5.04,;2.52,-5.52,;3.43,-4.27,;2.52,-3.03,;1.06,-3.5,;-.27,-2.73,;-.59,-1.22,;.44,-.08,;1.94,-.4,;2.97,.74,;2.5,2.21,;3.53,3.35,;5.03,3.03,;6.54,2.72,;.99,2.53,;-.04,1.38,;-5.21,1.6,;-4.44,2.94,;-5.21,4.27,;-5.21,5.81,;-6.54,5.04,)|
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n/an/a 11.6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387815
PNG
(US10294226, Compound A | US10487083, Example A | U...)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:16.19,wD:13.15,(-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 12.4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387816
PNG
(US10294226, Compound B | US11059823, Example B)
Show SMILES OCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:17.20,wD:14.16,(-4.33,.37,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 13.4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387822
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,.17,;-2.79,1.5,;-1.25,1.5,;-.48,.17,;-1.11,-1.24,;.04,-2.27,;.04,-3.81,;1.37,-4.58,;2.7,-3.81,;4.17,-4.29,;5.07,-3.04,;4.17,-1.8,;2.7,-2.27,;1.37,-1.5,;1.05,0,;2.08,1.15,;3.59,.83,;4.62,1.97,;4.14,3.44,;5.17,4.58,;6.68,4.26,;8.18,3.94,;2.63,3.76,;1.6,2.61,;-3.56,2.83,;-5.1,2.83,;-5.87,4.17,;-7.41,4.17,;-8.18,2.83,;-7.41,1.5,;-5.87,1.5,)|
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n/an/a 23.1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387823
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CCOCC1 |r,wU:18.21,wD:15.17,(-3.56,-.96,;-2.79,.37,;-1.25,.37,;-.48,-.96,;-1.11,-2.37,;.04,-3.4,;.04,-4.94,;1.37,-5.71,;2.7,-4.94,;4.17,-5.41,;5.07,-4.17,;4.17,-2.92,;2.7,-3.4,;1.37,-2.63,;1.05,-1.12,;2.08,.02,;3.59,-.3,;4.62,.85,;4.14,2.31,;5.17,3.46,;6.68,3.14,;8.18,2.82,;2.63,2.63,;1.6,1.49,;-3.56,1.71,;-5.1,1.71,;-5.87,3.04,;-5.1,4.37,;-5.87,5.71,;-7.41,5.71,;-8.18,4.37,;-7.41,3.04,)|
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n/an/a 28.2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387828
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)Nc1cc[nH]n1 |r,wU:18.21,wD:15.17,(-3.92,.17,;-3.15,1.5,;-1.61,1.5,;-.84,.17,;-1.46,-1.24,;-.32,-2.27,;-.32,-3.81,;1.01,-4.58,;2.35,-3.81,;3.81,-4.29,;4.72,-3.04,;3.81,-1.8,;2.35,-2.27,;1.01,-1.5,;.69,0,;1.72,1.15,;3.23,.83,;4.26,1.97,;3.78,3.44,;4.82,4.58,;6.32,4.26,;7.83,3.94,;2.28,3.76,;1.25,2.61,;-3.92,2.83,;-5.46,2.83,;-6.36,4.08,;-7.83,3.6,;-7.83,2.06,;-6.36,1.59,)|
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n/an/a 30.3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387819
PNG
(2-((1r,4r)-4-(2-(1H-Imidazol-4-yl)imidazo[4,5-d]py...)
Show SMILES N#CC[C@H]1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)-c1c[nH]cn1 |r,wU:3.2,(5.45,3.94,;3.94,4.26,;2.44,4.58,;1.41,3.44,;1.88,1.97,;.85,.83,;-.65,1.15,;-1.13,2.61,;-.1,3.76,;-1.68,0,;-3.22,.17,;-3.84,-1.24,;-2.7,-2.27,;-2.7,-3.81,;-1.36,-4.58,;-.03,-3.81,;1.43,-4.29,;2.34,-3.04,;1.43,-1.8,;-.03,-2.27,;-1.36,-1.5,;-3.99,1.5,;-5.45,1.97,;-5.45,3.51,;-3.99,3.99,;-3.08,2.74,)|
Show InChI InChI=1S/C19H17N7/c20-7-5-12-1-3-13(4-2-12)26-17-14-6-8-22-18(14)23-10-15(17)25-19(26)16-9-21-11-24-16/h6,8-13H,1-5H2/b19-16-/t12-,13?
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n/an/a 33.9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387817
PNG
(US10294226, Compound C)
Show SMILES C[C@@H](O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:19.22,1.1,wD:16.18,(-5.1,-.96,;-4.33,.37,;-5.1,1.71,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 49.7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387825
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CCC1 |r,wU:22.25,wD:19.21,(-7.69,-.4,;-6.36,-1.17,;-5.59,.17,;-4.05,.17,;-3.28,1.5,;-4.05,2.83,;-1.74,1.5,;-.97,.17,;-1.6,-1.24,;-.45,-2.27,;-.45,-3.81,;.88,-4.58,;2.21,-3.81,;3.68,-4.29,;4.58,-3.04,;3.68,-1.8,;2.21,-2.27,;.88,-1.5,;.56,0,;1.59,1.15,;3.1,.83,;4.13,1.97,;3.65,3.44,;4.68,4.58,;6.19,4.26,;7.69,3.94,;2.15,3.76,;1.11,2.61,;-4.87,-1.57,;-5.27,-3.05,;-6.76,-2.66,)|
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n/an/a 75.6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387826
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cn1 |r,wU:23.26,wD:20.22,(-8.49,1.71,;-7.16,.94,;-5.7,1.41,;-4.79,.17,;-3.25,.17,;-2.48,1.5,;-3.25,2.83,;-.94,1.5,;-.17,.17,;-.8,-1.24,;.35,-2.27,;.35,-3.81,;1.68,-4.58,;3.01,-3.81,;4.48,-4.29,;5.38,-3.04,;4.48,-1.8,;3.01,-2.27,;1.68,-1.5,;1.36,0,;2.39,1.15,;3.9,.83,;4.93,1.97,;4.45,3.44,;5.48,4.58,;6.99,4.26,;8.49,3.94,;2.95,3.76,;1.91,2.61,;-5.7,-1.08,;-7.16,-.6,)|
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n/an/a 79.9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387820
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCC1CC1 |r,wU:18.21,wD:15.17,(-5.21,-1.06,;-4.44,.27,;-2.9,.27,;-2.13,-1.06,;-2.75,-2.47,;-1.61,-3.5,;-1.61,-5.04,;-.27,-5.81,;1.06,-5.04,;2.52,-5.52,;3.43,-4.27,;2.52,-3.03,;1.06,-3.5,;-.27,-2.73,;-.59,-1.22,;.44,-.08,;1.94,-.4,;2.97,.74,;2.5,2.21,;3.53,3.35,;5.03,3.03,;6.54,2.72,;.99,2.53,;-.04,1.38,;-5.21,1.6,;-4.44,2.94,;-5.21,4.27,;-5.21,5.81,;-6.54,5.04,)|
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n/an/a 82.8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387827
PNG
(N-(4-(Cyanomethyl)bicyclo[2.2.1]heptan-1-yl)-2-(1-...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NC12CCC(CC#N)(CC1)C2 |r,wU:18.21,wD:15.17,(-5.87,-1.63,;-5.1,-.29,;-3.56,-.29,;-2.79,-1.63,;-3.42,-3.03,;-2.27,-4.06,;-2.27,-5.6,;-.94,-6.37,;.39,-5.6,;1.86,-6.08,;2.76,-4.83,;1.86,-3.59,;.39,-4.06,;-.94,-3.29,;-1.26,-1.79,;-.23,-.64,;1.28,-.96,;2.31,.18,;1.83,1.64,;2.86,2.79,;4.37,2.47,;5.87,2.15,;.32,1.97,;-.71,.82,;-5.87,1.04,;-5.1,2.37,;-3.56,2.37,;-2.79,3.71,;-3.56,5.04,;-2.79,6.37,;-1.25,6.37,;.29,6.37,;-5.1,5.04,;-5.87,3.71,;-4.7,3.86,)|
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n/an/a 87.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387818
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|
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n/an/a 92.2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387821
PNG
(N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cycl...)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|
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n/an/a 96.2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387824
PNG
(N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanom...)
Show SMILES CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|
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n/an/a 98.4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM387829
PNG
(2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...)
Show SMILES OC1(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)CC1 |r,wU:22.25,wD:19.21,(-7.77,-.77,;-6.28,-1.17,;-5.51,.17,;-3.97,.17,;-3.2,1.5,;-3.97,2.83,;-1.66,1.5,;-.89,.17,;-1.52,-1.24,;-.38,-2.27,;-.38,-3.81,;.96,-4.58,;2.29,-3.81,;3.76,-4.29,;4.66,-3.04,;3.76,-1.8,;2.29,-2.27,;.96,-1.5,;.64,0,;1.67,1.15,;3.17,.83,;4.2,1.97,;3.73,3.44,;4.76,4.58,;6.27,4.26,;7.77,3.94,;2.22,3.76,;1.19,2.61,;-6.28,-2.71,;-4.95,-1.94,)|
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n/an/a 101n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-...

Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2C53P5D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%