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Compile Data Set for Download or QSAR

Found 467 hits Enz. Inhib. hit(s) with all data for entry = 3332   
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 JAK3


(Homo sapiens (Human))		BDBM397147
PNG
(US10596172, Compound I-28 | US10828300, Compound I...)
Show SMILES Fc1cnc(Nc2ccccc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C19H16FN5O/c1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13/h2-12H,1H2,(H,22,26)(H2,21,23,24,25)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397148
PNG
(US10596172, Compound I-33 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H20N6O3S/c1-3-18(27)23-14-6-4-7-15(10-14)24-19-13(2)12-22-20(26-19)25-16-8-5-9-17(11-16)30(21,28)29/h3-12H,1H2,2H3,(H,23,27)(H2,21,28,29)(H2,22,24,25,26)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397149
PNG
(US10596172, Compound I-35 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2cccc(OCC#C)c2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C23H21N5O2/c1-4-12-30-20-11-7-10-19(14-20)27-23-24-15-16(3)22(28-23)26-18-9-6-8-17(13-18)25-21(29)5-2/h1,5-11,13-15H,2,12H2,3H3,(H,25,29)(H2,24,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397151
PNG
(US10596172, Compound I-39 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2ccccc2)nc1Nc1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C20H19N5O/c1-3-18(26)22-16-9-11-17(12-10-16)23-19-14(2)13-21-20(25-19)24-15-7-5-4-6-8-15/h3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397152
PNG
(US10596172, Compound I-40 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2CN(CCc2c1)C(=O)C=C
Show InChI InChI=1S/C23H24N6O3S/c1-3-21(30)29-10-9-16-11-19(8-7-17(16)14-29)26-22-15(2)13-25-23(28-22)27-18-5-4-6-20(12-18)33(24,31)32/h3-8,11-13H,1,9-10,14H2,2H3,(H2,24,31,32)(H2,25,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397153
PNG
(US10596172, Compound I-45 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2cccc(OCCCNC(=O)OC(C)(C)C)c2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C28H34N6O4/c1-6-24(35)31-20-10-7-11-21(16-20)32-25-19(2)18-30-26(34-25)33-22-12-8-13-23(17-22)37-15-9-14-29-27(36)38-28(3,4)5/h6-8,10-13,16-18H,1,9,14-15H2,2-5H3,(H,29,36)(H,31,35)(H2,30,32,33,34)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397173
PNG
(US10596172, Compound I-96 | US10828300, Compound I...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1F
Show InChI InChI=1S/C22H21F2N5O3/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-19(17(23)12-16)32-10-9-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397262
PNG
(US10596172, Compound I-242 | US10828300, Compound ...)
Show SMILES COc1cccc(Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)c1
Show InChI InChI=1S/C21H18F3N5O2/c1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397172
PNG
(US10596172, Compound I-243 | US10828300, Compound ...)
Show SMILES COc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C19H17FN6O2/c1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14/h3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397264
PNG
(US10596172, Compound I-244 | US10828300, Compound ...)
Show SMILES Fc1cnc(Nc2cccc(OC(F)(F)F)c2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H15F4N5O2/c1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24/h2-11H,1H2,(H,26,30)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397265
PNG
(US10596172, Compound I-245 | US10828300, Compound ...)
Show SMILES FC(F)(F)c1cnc(Nc2ccccc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H16F3N5O/c1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13/h2-12H,1H2,(H,25,29)(H2,24,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397266
PNG
(US10596172, Compound I-247 | US10828300, Compound ...)
Show SMILES Fc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H15F2N5O/c1-2-17(27)23-14-4-3-5-15(10-14)24-18-16(21)11-22-19(26-18)25-13-8-6-12(20)7-9-13/h2-11H,1H2,(H,23,27)(H2,22,24,25,26)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397267
PNG
(US10596172, Compound I-248 | US10828300, Compound ...)
Show SMILES Cc1cnc(Nc2ccccc2)nc1Oc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H18N4O2/c1-3-18(25)22-16-10-7-11-17(12-16)26-19-14(2)13-21-20(24-19)23-15-8-5-4-6-9-15/h3-13H,1H2,2H3,(H,22,25)(H,21,23,24)
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM397144
PNG
(US10596172, Compound I-4 | US10828300, Compound I-...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
Show InChI InChI=1S/C23H25FN6O/c1-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-19-10-5-9-18(14-19)26-21(31)11-6-12-30(2)3/h4-11,13-15H,12H2,1-3H3,(H,26,31)(H2,25,27,28,29)/b11-6+
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BioCryst Pharmaceuticals



Assay Description
JAK3: The Omnia Assay Protocol for potency assessment against JAK3 was performed in a substantially similar manner as that described in Example 251 a...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397145
PNG
(US10596172, Compound I-7 | US10828300, Compound IR...)
Show SMILES Cc1cnc(Nc2ccccc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H19N5O/c1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397148
PNG
(US10596172, Compound I-33 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H20N6O3S/c1-3-18(27)23-14-6-4-7-15(10-14)24-19-13(2)12-22-20(26-19)25-16-8-5-9-17(11-16)30(21,28)29/h3-12H,1H2,2H3,(H,23,27)(H2,21,28,29)(H2,22,24,25,26)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397152
PNG
(US10596172, Compound I-40 | US10828300, Compound I...)
Show SMILES Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2CN(CCc2c1)C(=O)C=C
Show InChI InChI=1S/C23H24N6O3S/c1-3-21(30)29-10-9-16-11-19(8-7-17(16)14-29)26-22-15(2)13-25-23(28-22)27-18-5-4-6-20(12-18)33(24,31)32/h3-8,11-13H,1,9-10,14H2,2H3,(H2,24,31,32)(H2,25,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397158
PNG
(US10596172, Compound I-70 | US10828300, Compound I...)
Show SMILES Fc1cnc(Nc2ccc(OCCN3CCCC3=O)nc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C24H24FN7O3/c1-2-20(33)28-16-5-3-6-17(13-16)29-23-19(25)15-27-24(31-23)30-18-8-9-21(26-14-18)35-12-11-32-10-4-7-22(32)34/h2-3,5-6,8-9,13-15H,1,4,7,10-12H2,(H,28,33)(H2,27,29,30,31)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397159
PNG
(US10596172, Compound I-72 | US10828300, Compound I...)
Show SMILES Fc1cnc(Nc2ccc(nc2)N2CCS(=O)(=O)CC2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C22H22FN7O3S/c1-2-20(31)26-15-4-3-5-16(12-15)27-21-18(23)14-25-22(29-21)28-17-6-7-19(24-13-17)30-8-10-34(32,33)11-9-30/h2-7,12-14H,1,8-11H2,(H,26,31)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397160
PNG
(US10596172, Compound I-73 | US10828300, Compound I...)
Show SMILES CC(C)(O)COc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C23H24FN5O3/c1-4-20(30)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-14-23(2,3)31/h4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397161
PNG
(US10596172, Compound I-75 | US10828300, Compound I...)
Show SMILES CN1CCC(COc2cccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)c2)CC1
Show InChI InChI=1S/C26H29FN6O2/c1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18/h3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397162
PNG
(US10596172, Compound I-76 | US10828300, Compound I...)
Show SMILES CN1CCCC(COc2cccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)c2)C1
Show InChI InChI=1S/C26H29FN6O2/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397164
PNG
(US10596172, Compound I-78 | US10828300, Compound I...)
Show SMILES CN1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cn2)CC1
Show InChI InChI=1S/C25H28FN7O2/c1-3-22(34)29-18-5-4-6-19(13-18)30-24-21(26)15-28-25(32-24)31-20-7-8-23(27-14-20)35-16-17-9-11-33(2)12-10-17/h3-8,13-15,17H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397166
PNG
(US10596172, Compound I-97 | US10828300, Compound I...)
Show SMILES CS(=O)(=O)CCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C22H23FN6O4S/c1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397169
PNG
(US10596172, Compound I-90 | US10828300, Compound I...)
Show SMILES CN1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)CC1
Show InChI InChI=1S/C26H29FN6O2/c1-3-24(34)29-20-5-4-6-21(15-20)30-25-23(27)16-28-26(32-25)31-19-7-9-22(10-8-19)35-17-18-11-13-33(2)14-12-18/h3-10,15-16,18H,1,11-14,17H2,2H3,(H,29,34)(H2,28,30,31,32)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397181
PNG
(US11351168, Compound I-116 | US9987276, Compound I...)
Show SMILES CS(=O)(=O)CCCOc1cccc(Nc2ncc(F)c(Oc3cccc(NC(=O)C=C)c3)n2)c1
Show InChI InChI=1S/C23H23FN4O5S/c1-3-21(29)26-16-7-5-10-19(14-16)33-22-20(24)15-25-23(28-22)27-17-8-4-9-18(13-17)32-11-6-12-34(2,30)31/h3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,29)(H,25,27,28)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397183
PNG
(US10596172, Compound I-121 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc(OCCO)nc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C22H22N6O4/c1-3-19(31)25-15-5-4-6-16(11-15)26-21-18(14(2)30)13-24-22(28-21)27-17-7-8-20(23-12-17)32-10-9-29/h3-8,11-13,29H,1,9-10H2,2H3,(H,25,31)(H2,24,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397184
PNG
(US10596172, Compound I-122 | US10828300, Compound ...)
Show SMILES COCCOc1ccc(Nc2ncc(C(C)=O)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C23H24N6O4/c1-4-20(31)26-16-6-5-7-17(12-16)27-22-19(15(2)30)14-25-23(29-22)28-18-8-9-21(24-13-18)33-11-10-32-3/h4-9,12-14H,1,10-11H2,2-3H3,(H,26,31)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397185
PNG
(US10596172, Compound I-124 | US10828300, Compound ...)
Show SMILES COCCOc1ccc(Nc2ncc(C(C)=O)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C24H25N5O4/c1-4-22(31)26-18-6-5-7-19(14-18)27-23-21(16(2)30)15-25-24(29-23)28-17-8-10-20(11-9-17)33-13-12-32-3/h4-11,14-15H,1,12-13H2,2-3H3,(H,26,31)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397191
PNG
(US10596172, Compound I-128 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc(OCCO)nc2)nc1Nc1ccc2OCCN(C(=O)C=C)c2c1
Show InChI InChI=1S/C24H24N6O5/c1-3-22(33)30-8-10-34-20-6-4-16(12-19(20)30)27-23-18(15(2)32)14-26-24(29-23)28-17-5-7-21(25-13-17)35-11-9-31/h3-7,12-14,31H,1,8-11H2,2H3,(H2,26,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397192
PNG
(US10596172, Compound I-129 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1Nc1ccc2OCCN(C(=O)C=C)c2c1
Show InChI InChI=1S/C25H22N6O4/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397193
PNG
(US10596172, Compound I-131 | US10828300, Compound ...)
Show SMILES COCCOc1ccc(Nc2ncc(C3CC3)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C25H26N4O4/c1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397198
PNG
(US10596172, Compound I-139 | US10828300, Compound ...)
Show SMILES COCCOc1ccc(Nc2ncc(C3CC3)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397200
PNG
(US10596172, Compound I-142 | US10828300, Compound ...)
Show SMILES CN(C(=O)C(F)(F)F)c1ccc(Nc2ncc(C(C)=O)c(Nc3ccc4OCCN(C(=O)C=C)c4c3)n2)cn1
Show InChI InChI=1S/C25H22F3N7O4/c1-4-21(37)35-9-10-39-19-7-5-15(11-18(19)35)31-22-17(14(2)36)13-30-24(33-22)32-16-6-8-20(29-12-16)34(3)23(38)25(26,27)28/h4-8,11-13H,1,9-10H2,2-3H3,(H2,30,31,32,33)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397203
PNG
(US10596172, Compound I-147 | US10828300, Compound ...)
Show SMILES Fc1cnc(Nc2cccc(Cl)c2)nc1N[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C18H19ClFN5O/c1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t14-/m1/s1
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397205
PNG
(US10596172, Compound I-150 | US10828300, Compound ...)
Show SMILES COCCOc1ccc(Nc2ncc(C(C)=O)c(Nc3ccc4OCCN(C(=O)C=C)c4c3)n2)cc1
Show InChI InChI=1S/C26H27N5O5/c1-4-24(33)31-11-12-36-23-10-7-19(15-22(23)31)28-25-21(17(2)32)16-27-26(30-25)29-18-5-8-20(9-6-18)35-14-13-34-3/h4-10,15-16H,1,11-14H2,2-3H3,(H2,27,28,29,30)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397207
PNG
(US10596172, Compound I-152 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc(cc2)N2CCCC2=O)nc1Nc1ccc2OCCN(C(=O)C=C)c2c1
Show InChI InChI=1S/C27H26N6O4/c1-3-24(35)33-13-14-37-23-11-8-19(15-22(23)33)29-26-21(17(2)34)16-28-27(31-26)30-18-6-9-20(10-7-18)32-12-4-5-25(32)36/h3,6-11,15-16H,1,4-5,12-14H2,2H3,(H2,28,29,30,31)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397208
PNG
(US10596172, Compound I-153 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1ccc2OCCN(C(=O)C=C)c2c1
Show InChI InChI=1S/C24H21N7O3/c1-3-22(33)31-8-9-34-21-7-5-17(11-20(21)31)27-23-18(14(2)32)13-25-24(29-23)28-16-4-6-19-15(10-16)12-26-30-19/h3-7,10-13H,1,8-9H2,2H3,(H,26,30)(H2,25,27,28,29)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397209
PNG
(US10596172, Compound I-154 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc3n(C)ncc3c2)nc1Nc1ccc2OCCN(C(=O)C=C)c2c1
Show InChI InChI=1S/C25H23N7O3/c1-4-23(34)32-9-10-35-22-8-6-18(12-21(22)32)28-24-19(15(2)33)14-26-25(30-24)29-17-5-7-20-16(11-17)13-27-31(20)3/h4-8,11-14H,1,9-10H2,2-3H3,(H2,26,28,29,30)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397210
PNG
(US10596172, Compound I-155 | US10828300, Compound ...)
Show SMILES Cn1ncc2cc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)ccc12
Show InChI InChI=1S/C21H18FN7O/c1-3-19(30)25-14-5-4-6-15(10-14)26-20-17(22)12-23-21(28-20)27-16-7-8-18-13(9-16)11-24-29(18)2/h3-12H,1H2,2H3,(H,25,30)(H2,23,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397211
PNG
(US10596172, Compound I-156 | US10828300, Compound ...)
Show SMILES Fc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C20H16FN7O/c1-2-18(29)24-13-4-3-5-14(9-13)25-19-16(21)11-22-20(27-19)26-15-6-7-17-12(8-15)10-23-28-17/h2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397212
PNG
(US10596172, Compound I-157 | US10828300, Compound ...)
Show SMILES C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C#N)c1
Show InChI InChI=1S/C20H16N6O/c1-2-18(27)23-16-9-6-10-17(11-16)24-19-14(12-21)13-22-20(26-19)25-15-7-4-3-5-8-15/h2-11,13H,1H2,(H,23,27)(H2,22,24,25,26)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397215
PNG
(US10596172, Compound I-160 | US10828300, Compound ...)
Show SMILES NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)c1
Show InChI InChI=1S/C19H17FN6O3S/c1-2-17(27)23-12-5-3-6-13(9-12)24-18-16(20)11-22-19(26-18)25-14-7-4-8-15(10-14)30(21,28)29/h2-11H,1H2,(H,23,27)(H2,21,28,29)(H2,22,24,25,26)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397216
PNG
(US10596172, Compound I-144 | US10828300, Compound ...)
Show SMILES Fc1cnc(Nc2cccc(OCCCN3CCCC3=O)c2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C26H27FN6O3/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397219
PNG
(US10596172, Compound I-165 | US10828300, Compound ...)
Show SMILES COc1ccc(Nc2ncc(F)c(Nc3ccc4CN(Cc4c3)C(=O)C=C)n2)cn1
Show InChI InChI=1S/C21H19FN6O2/c1-3-19(29)28-11-13-4-5-15(8-14(13)12-28)25-20-17(22)10-24-21(27-20)26-16-6-7-18(30-2)23-9-16/h3-10H,1,11-12H2,2H3,(H2,24,25,26,27)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397220
PNG
(US10596172, Compound I-166 | US10828300, Compound ...)
Show SMILES COc1ccc(Nc2ncc(F)c(Nc3ccc4CCN(C(=O)C=C)c4c3)n2)cn1
Show InChI InChI=1S/C21H19FN6O2/c1-3-19(29)28-9-8-13-4-5-14(10-17(13)28)25-20-16(22)12-24-21(27-20)26-15-6-7-18(30-2)23-11-15/h3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397221
PNG
(US10596172, Compound I-167 | US10828300, Compound ...)
Show SMILES COc1ccc(Nc2ncc(C3CC3)c(Nc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C22H22N6O2/c1-3-19(29)25-15-5-4-6-16(11-15)26-21-18(14-7-8-14)13-24-22(28-21)27-17-9-10-20(30-2)23-12-17/h3-6,9-14H,1,7-8H2,2H3,(H,25,29)(H2,24,26,27,28)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM397222
PNG
(US10596172, Compound I-168 | US10828300, Compound ...)
Show SMILES CC(=O)c1cnc(Nc2ccc(nc2)N2CCOCC2)nc1Nc1ccc2OCCN(C(=O)C=C)c2c1
Show InChI InChI=1S/C26H27N7O4/c1-3-24(35)33-10-13-37-22-6-4-18(14-21(22)33)29-25-20(17(2)34)16-28-26(31-25)30-19-5-7-23(27-15-19)32-8-11-36-12-9-32/h3-7,14-16H,1,8-13H2,2H3,(H2,28,29,30,31)
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BioCryst Pharmaceuticals



Assay Description
ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM397181
PNG
(US11351168, Compound I-116 | US9987276, Compound I...)
Show SMILES CS(=O)(=O)CCCOc1cccc(Nc2ncc(F)c(Oc3cccc(NC(=O)C=C)c3)n2)c1
Show InChI InChI=1S/C23H23FN4O5S/c1-3-21(29)26-16-7-5-10-19(14-16)33-22-20(24)15-25-23(28-22)27-17-8-4-9-18(13-17)32-11-6-12-34(2,30)31/h3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,29)(H,25,27,28)
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BioCryst Pharmaceuticals



Assay Description
EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for potency assessment against EGFR is performed as described in Example 251 above except ...

Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2NV9MM2
More data for this
Ligand-Target Pair
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