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Patent code US9573958

Compile Data Set for Download or QSAR
Found 74 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 ITK/TSK


(Homo sapiens (Human))		BDBM290224
PNG
(US9573958, Compound 59)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C
Show InChI InChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)/t17-,19+/m0/s1
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n/an/a 0.600n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290222
PNG
(US9573958, Compound 20)
Show SMILES C=CC(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(s1)-c1cn[nH]c1 |w:19.22|
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n/an/a 0.600n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290254
PNG
(US9573958, Compound 63)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC3(C)COC3)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |w:18.19|
Show InChI InChI=1S/C33H40F2N6O3S/c1-20(32(2,3)4)37-16-21-8-9-25-24(13-21)38-31(39-29(42)27-11-10-26(45-27)28(34)35)41(25)17-23-7-6-12-40(23)30(43)22(15-36)14-33(5)18-44-19-33/h8-11,13-14,20,23,28,37H,6-7,12,16-19H2,1-5H3,(H,38,39,42)/b22-14+/t20-,23+/m0/s1
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n/an/a 1.30n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290231
PNG
(US9573958, Compound 22)
Show SMILES CN(C)CC=CC(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(s1)-c1cn[nH]c1 |w:4.3,23.26|
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n/an/a 1.80n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290167
PNG
(US9573958, Compound 113)
Show SMILES CC(C)(CN)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12 |w:5.4|
Show InChI InChI=1S/C26H28F2N6O2S/c1-26(2,15-30)12-16(13-29)24(36)33-11-5-6-17(33)14-34-19-8-4-3-7-18(19)31-25(34)32-23(35)21-10-9-20(37-21)22(27)28/h3-4,7-10,12,17,22H,5-6,11,14-15,30H2,1-2H3,(H,31,32,35)/b16-12+/t17-/m1/s1
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n/an/a 2.30n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290232
PNG
(US9573958, Compound 61)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |w:18.19|
Show InChI InChI=1S/C33H42F2N6O2S/c1-20(33(5,6)7)37-18-21-10-11-25-24(15-21)38-31(39-29(42)27-13-12-26(44-27)28(34)35)41(25)19-23-9-8-14-40(23)30(43)22(17-36)16-32(2,3)4/h10-13,15-16,20,23,28,37H,8-9,14,18-19H2,1-7H3,(H,38,39,42)/b22-16+/t20-,23+/m0/s1
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n/an/a 2.40n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290242
PNG
(US9573958, Compound 134)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc12 |w:3.2|
Show InChI InChI=1S/C29H37N7O3/c1-19(2)13-21(15-30)27(38)35-12-6-7-22(35)17-36-24-9-8-20(16-31-18-29(3,4)5)14-23(24)33-28(36)34-26(37)25-10-11-32-39-25/h8-11,13-14,19,22,31H,6-7,12,16-18H2,1-5H3,(H,33,34,37)/b21-13+/t22-/m1/s1
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n/an/a 2.60n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290226
PNG
(US9573958, Compound 21)
Show SMILES CN(C)C(C)(C)C=C(C#N)C(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(s1)-c1cn[nH]c1 |w:27.30,6.5|
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n/an/a 3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290235
PNG
(US9573958, Compound 62)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC3CC3)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |w:18.19|
Show InChI InChI=1S/C32H38F2N6O2S/c1-19(32(2,3)4)36-17-21-9-10-25-24(15-21)37-31(38-29(41)27-12-11-26(43-27)28(33)34)40(25)18-23-6-5-13-39(23)30(42)22(16-35)14-20-7-8-20/h9-12,14-15,19-20,23,28,36H,5-8,13,17-18H2,1-4H3,(H,37,38,41)/b22-14+/t19-,23+/m0/s1
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n/an/a 3.5n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290229
PNG
(US9573958, Compound 60)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN[C@@H](C)C(C)(C)C)ccc12 |w:3.2|
Show InChI InChI=1S/C32H40F2N6O2S/c1-19(2)14-22(16-35)30(42)39-13-7-8-23(39)18-40-25-10-9-21(17-36-20(3)32(4,5)6)15-24(25)37-31(40)38-29(41)27-12-11-26(43-27)28(33)34/h9-12,14-15,19-20,23,28,36H,7-8,13,17-18H2,1-6H3,(H,37,38,41)/b22-14+/t20-,23+/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290185
PNG
(US9573958, Compound 49)
Show SMILES CC(C)C=C(C#N)C(=O)NCCn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C24H23N7O2S/c1-15(2)11-16(12-25)22(32)26-9-10-31-19-6-4-3-5-18(19)29-24(31)30-23(33)21-8-7-20(34-21)17-13-27-28-14-17/h3-8,11,13-15H,9-10H2,1-2H3,(H,26,32)(H,27,28)(H,29,30,33)/b16-11+
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290257
PNG
(US9573958, Compound 64)
Show SMILES CCOC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN[C@@H](C)C(C)(C)C)ccc12 |w:6.5|
Show InChI InChI=1S/C34H44F2N6O3S/c1-8-45-34(6,7)17-23(18-37)31(44)41-15-9-10-24(41)20-42-26-12-11-22(19-38-21(2)33(3,4)5)16-25(26)39-32(42)40-30(43)28-14-13-27(46-28)29(35)36/h11-14,16-17,21,24,29,38H,8-10,15,19-20H2,1-7H3,(H,39,40,43)/b23-17+/t21-,24+/m0/s1
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n/an/a 5.40n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290164
PNG
(US9573958, Compound 40)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN[C@@H](C)C(C)(C)C)ccc12 |w:3.2|
Show InChI InChI=1S/C32H40F2N6O2S/c1-19(2)14-22(16-35)30(42)39-13-7-8-23(39)18-40-25-10-9-21(17-36-20(3)32(4,5)6)15-24(25)37-31(40)38-29(41)27-12-11-26(43-27)28(33)34/h9-12,14-15,19-20,23,28,36H,7-8,13,17-18H2,1-6H3,(H,37,38,41)/b22-14+/t20-,23?/m0/s1
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n/an/a 5.60n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290248
PNG
(US9573958, Compound 136)
Show SMILES CC(C)(C)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC3(C)COC3)C#N)c(NC(=O)c3ccno3)nc2c1 |w:21.22|
Show InChI InChI=1S/C30H37N7O4/c1-29(2,3)17-32-15-20-7-8-24-23(12-20)34-28(35-26(38)25-9-10-33-41-25)37(24)16-22-6-5-11-36(22)27(39)21(14-31)13-30(4)18-40-19-30/h7-10,12-13,22,32H,5-6,11,15-19H2,1-4H3,(H,34,35,38)/b21-13+/t22-/m1/s1
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n/an/a 6n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290217
PNG
(US9573958, Compound 58)
Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(Cl)cc3)nc2c1)C(C)(C)C
Show InChI InChI=1S/C29H36ClN5O2/c1-6-26(36)34-15-7-8-23(34)18-35-25-14-9-20(17-31-19(2)29(3,4)5)16-24(25)32-28(35)33-27(37)21-10-12-22(30)13-11-21/h6,9-14,16,19,23,31H,1,7-8,15,17-18H2,2-5H3,(H,32,33,37)/t19-,23+/m0/s1
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n/an/a 7n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290149
PNG
(US9573958, Compound 33)
Show SMILES C[C@H](NCc1ccc2n(CC3CCCN3[C](=C)=O)c(NC(=O)c3ccc(Cl)cc3)nc2c1)C(C)(C)C
Show InChI InChI=1S/C29H36ClN5O2/c1-6-26(36)34-15-7-8-23(34)18-35-25-14-9-20(17-31-19(2)29(3,4)5)16-24(25)32-28(35)33-27(37)21-10-12-22(30)13-11-21/h6,9-14,16,19,23,31H,1,7-8,15,17-18H2,2-5H3,(H,32,33,37)/t19-,23?/m0/s1
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n/an/a 7n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290258
PNG
(US9573958, Compound 85)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CNCC(C)(C)C)ccc12 |w:3.2|
Show InChI InChI=1S/C31H38F2N6O2S/c1-19(2)13-21(15-34)29(41)38-12-6-7-22(38)17-39-24-9-8-20(16-35-18-31(3,4)5)14-23(24)36-30(39)37-28(40)26-11-10-25(42-26)27(32)33/h8-11,13-14,19,22,27,35H,6-7,12,16-18H2,1-5H3,(H,36,37,40)/b21-13+/t22-/m1/s1
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n/an/a 7.5n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290142
PNG
(US9573958, Compound 102)
Show SMILES CC(C)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)C)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1 |w:20.21|
Show InChI InChI=1S/C30H36F2N6O2S/c1-18(2)12-21(14-33)29(40)37-11-5-6-22(37)17-38-24-8-7-20(16-34-15-19(3)4)13-23(24)35-30(38)36-28(39)26-10-9-25(41-26)27(31)32/h7-10,12-13,18-19,22,27,34H,5-6,11,15-17H2,1-4H3,(H,35,36,39)/b21-12+/t22-/m1/s1
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n/an/a 7.60n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290181
PNG
(US9573958, Compound 117)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CNCC3CC3)ccc12 |w:3.2|
Show InChI InChI=1S/C30H34F2N6O2S/c1-18(2)12-21(14-33)29(40)37-11-3-4-22(37)17-38-24-8-7-20(16-34-15-19-5-6-19)13-23(24)35-30(38)36-28(39)26-10-9-25(41-26)27(31)32/h7-10,12-13,18-19,22,27,34H,3-6,11,15-17H2,1-2H3,(H,35,36,39)/b21-12+/t22-/m1/s1
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n/an/a 9.30n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290216
PNG
(US9573958, Compound 19)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(s1)-c1cn[nH]c1 |w:24.27,3.2|
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n/an/a 10n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290171
PNG
(US9573958, Compound 42)
Show SMILES CC(C)C=C(C#N)C(=O)N1CC(Cn2c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc3ccccc23)C1 |w:3.2|
Show InChI InChI=1S/C26H25N7O2S/c1-16(2)9-18(10-27)25(35)32-13-17(14-32)15-33-21-6-4-3-5-20(21)30-26(33)31-24(34)23-8-7-22(36-23)19-11-28-29-12-19/h3-9,11-12,16-17H,13-15H2,1-2H3,(H,28,29)(H,30,31,34)/b18-9-
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n/an/a 10n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290173
PNG
(US9573958, Compound 116)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CNCC(C)(C)O)ccc12 |w:3.2|
Show InChI InChI=1S/C30H36F2N6O3S/c1-18(2)12-20(14-33)28(40)37-11-5-6-21(37)16-38-23-8-7-19(15-34-17-30(3,4)41)13-22(23)35-29(38)36-27(39)25-10-9-24(42-25)26(31)32/h7-10,12-13,18,21,26,34,41H,5-6,11,15-17H2,1-4H3,(H,35,36,39)/b20-12+/t21-/m1/s1
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n/an/a 10.3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290186
PNG
(US9573958, Compound 118)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(ccc12)C(=O)NCC(C)(C)C |w:3.2|
Show InChI InChI=1S/C31H36F2N6O3S/c1-18(2)13-20(15-34)29(42)38-12-6-7-21(38)16-39-23-9-8-19(27(40)35-17-31(3,4)5)14-22(23)36-30(39)37-28(41)25-11-10-24(43-25)26(32)33/h8-11,13-14,18,21,26H,6-7,12,16-17H2,1-5H3,(H,35,40)(H,36,37,41)/b20-13+/t21-/m1/s1
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n/an/a 11.8n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290243
PNG
(US9573958, Compound 26)
Show SMILES C[C@H](NCc1ccc2n(C3CCCN(C3)C(=O)C(=CC(C)(C)N(C)C)C#N)c(NC(=O)c3ccc(Cl)cc3)nc2c1)C(C)(C)C |w:18.19|
Show InChI InChI=1S/C35H46ClN7O2/c1-23(34(2,3)4)38-21-24-11-16-30-29(18-24)39-33(40-31(44)25-12-14-27(36)15-13-25)43(30)28-10-9-17-42(22-28)32(45)26(20-37)19-35(5,6)41(7)8/h11-16,18-19,23,28,38H,9-10,17,21-22H2,1-8H3,(H,39,40,44)/b26-19+/t23-,28?/m0/s1
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n/an/a 12n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290193
PNG
(US9573958, Compound 51)
Show SMILES CC(C)(N)C=C(C#N)C(=O)NCCn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2ccccc12 |w:4.3|
Show InChI InChI=1S/C24H24N8O2S/c1-24(2,26)11-15(12-25)21(33)27-9-10-32-18-6-4-3-5-17(18)30-23(32)31-22(34)20-8-7-19(35-20)16-13-28-29-14-16/h3-8,11,13-14H,9-10,26H2,1-2H3,(H,27,33)(H,28,29)(H,30,31,34)/b15-11+
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290233
PNG
(US9573958, Compound 128)
Show SMILES C[C@H](NC(=O)c1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C
Show InChI InChI=1S/C28H33F2N5O3S/c1-6-23(36)34-13-7-8-18(34)15-35-20-10-9-17(25(37)31-16(2)28(3,4)5)14-19(20)32-27(35)33-26(38)22-12-11-21(39-22)24(29)30/h6,9-12,14,16,18,24H,1,7-8,13,15H2,2-5H3,(H,31,37)(H,32,33,38)/t16-,18+/m0/s1
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n/an/a 13.7n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290161
PNG
(US9573958, Compound 115)
Show SMILES CC(C)(C)CNCc1ccc2nc(NC(=O)c3ccc(s3)C(F)F)n(C[C@H]3CCCN3C(=O)C(=CC3(C)COC3)C#N)c2c1 |w:34.36|
Show InChI InChI=1S/C32H38F2N6O3S/c1-31(2,3)17-36-15-20-7-8-23-24(12-20)40(30(37-23)38-28(41)26-10-9-25(44-26)27(33)34)16-22-6-5-11-39(22)29(42)21(14-35)13-32(4)18-43-19-32/h7-10,12-13,22,27,36H,5-6,11,15-19H2,1-4H3,(H,37,38,41)/b21-13+/t22-/m1/s1
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n/an/a 14.5n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290230
PNG
(US9573958, Compound 127)
Show SMILES COCCOC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN[C@@H](C)C(C)(C)C)cnc12 |w:8.7|
Show InChI InChI=1S/C34H45F2N7O4S/c1-21(33(2,3)4)38-18-22-15-25-29(39-19-22)43(32(40-25)41-30(44)27-11-10-26(48-27)28(35)36)20-24-9-8-12-42(24)31(45)23(17-37)16-34(5,6)47-14-13-46-7/h10-11,15-16,19,21,24,28,38H,8-9,12-14,18,20H2,1-7H3,(H,40,41,44)/b23-16+/t21-,24+/m0/s1
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n/an/a 18n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290237
PNG
(US9573958, Compound 24)
Show SMILES C[C@H](NCc1ccc2n(C3CCCN(C3)C(=O)C(=CC(C)(C)N)C#N)c(=NC(=O)c3ccc(Cl)cc3)[nH]c2c1)C(C)(C)C |w:18.19,26.27|
Show InChI InChI=1S/C33H42ClN7O2/c1-21(32(2,3)4)37-19-22-9-14-28-27(16-22)38-31(39-29(42)23-10-12-25(34)13-11-23)41(28)26-8-7-15-40(20-26)30(43)24(18-35)17-33(5,6)36/h9-14,16-17,21,26,37H,7-8,15,19-20,36H2,1-6H3,(H,38,39,42)/b24-17+/t21-,26?/m0/s1
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n/an/a 19n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290245
PNG
(US9573958, Compound 135)
Show SMILES CC(C)(C)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccno3)nc2c1 |w:21.22|
Show InChI InChI=1S/C30H39N7O3/c1-29(2,3)15-21(16-31)27(39)36-13-7-8-22(36)18-37-24-10-9-20(17-32-19-30(4,5)6)14-23(24)34-28(37)35-26(38)25-11-12-33-40-25/h9-12,14-15,22,32H,7-8,13,17-19H2,1-6H3,(H,34,35,38)/b21-15+/t22-/m1/s1
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n/an/a 19n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290179
PNG
(US9573958, Compound 44)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2ccccc12)N1CCOCC1 |w:3.2|
Show InChI InChI=1S/C31H34N8O3S/c1-31(2,37-12-14-42-15-13-37)16-21(17-32)29(41)38-11-5-6-23(38)20-39-25-8-4-3-7-24(25)35-30(39)36-28(40)27-10-9-26(43-27)22-18-33-34-19-22/h3-4,7-10,16,18-19,23H,5-6,11-15,20H2,1-2H3,(H,33,34)(H,35,36,40)/b21-16+/t23-/m1/s1
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n/an/a 19.9n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290158
PNG
(US9573958, Compound 37)
Show SMILES C[C@H](NCc1ccc2n(CC3CCCN3C(=O)C=C)c(NC(=O)c3ccc(cc3)C(F)F)nc2c1)C(C)(C)C
Show InChI InChI=1S/C30H37F2N5O2/c1-6-26(38)36-15-7-8-23(36)18-37-25-14-9-20(17-33-19(2)30(3,4)5)16-24(25)34-29(37)35-28(39)22-12-10-21(11-13-22)27(31)32/h6,9-14,16,19,23,27,33H,1,7-8,15,17-18H2,2-5H3,(H,34,35,39)/t19-,23?/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290234
PNG
(US9573958, Compound 23)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC(C1)n1c2ccc(CN[C@@H](C)C(C)(C)C)cc2[nH]c1=NC(=O)c1ccc(Cl)cc1 |w:32.35,3.2|
Show InChI InChI=1S/C33H41ClN6O2/c1-21(2)16-25(18-35)31(42)39-15-7-8-27(20-39)40-29-14-9-23(19-36-22(3)33(4,5)6)17-28(29)37-32(40)38-30(41)24-10-12-26(34)13-11-24/h9-14,16-17,21-22,27,36H,7-8,15,19-20H2,1-6H3,(H,37,38,41)/b25-16+/t22-,27?/m0/s1
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n/an/a 23n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290256
PNG
(US9573958, Compound 87)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN3CC(C)OC(C)C3)ccc12 |w:3.2|
Show InChI InChI=1S/C32H38F2N6O3S/c1-19(2)12-23(14-35)31(42)39-11-5-6-24(39)18-40-26-8-7-22(17-38-15-20(3)43-21(4)16-38)13-25(26)36-32(40)37-30(41)28-10-9-27(44-28)29(33)34/h7-10,12-13,19-21,24,29H,5-6,11,15-18H2,1-4H3,(H,36,37,41)/b23-12+/t20?,21?,24-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290150
PNG
(US9573958, Compound 108)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN3CC4(COC4)C3)ccc12 |w:3.2|
Show InChI InChI=1S/C31H34F2N6O3S/c1-19(2)10-21(12-34)29(41)38-9-3-4-22(38)14-39-24-6-5-20(13-37-15-31(16-37)17-42-18-31)11-23(24)35-30(39)36-28(40)26-8-7-25(43-26)27(32)33/h5-8,10-11,19,22,27H,3-4,9,13-18H2,1-2H3,(H,35,36,40)/b21-10+/t22-/m1/s1
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n/an/a 26n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290239
PNG
(US9573958, Compound 132)
Show SMILES C[C@H](NCc1ccc2n(CC3CCN(C3)C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |w:18.19|
Show InChI InChI=1S/C33H42F2N6O2S/c1-20(33(5,6)7)37-17-21-8-9-25-24(14-21)38-31(39-29(42)27-11-10-26(44-27)28(34)35)41(25)19-22-12-13-40(18-22)30(43)23(16-36)15-32(2,3)4/h8-11,14-15,20,22,28,37H,12-13,17-19H2,1-7H3,(H,38,39,42)/b23-15+/t20-,22?/m0/s1
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n/an/a 28n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290203
PNG
(US9573958, Compound 18)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC(C1)n1c2ccc(CN(C)[C@@H](C)C(C)(C)C)cc2[nH]c1=NC(=O)c1ccc(Cl)cc1 |w:33.36,3.2|
Show InChI InChI=1S/C34H43ClN6O2/c1-22(2)17-26(19-36)32(43)40-16-8-9-28(21-40)41-30-15-10-24(20-39(7)23(3)34(4,5)6)18-29(30)37-33(41)38-31(42)25-11-13-27(35)14-12-25/h10-15,17-18,22-23,28H,8-9,16,20-21H2,1-7H3,(H,37,38,42)/b26-17+/t23-,28?/m0/s1
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n/an/a 28n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290194
PNG
(US9573958, Compound 121)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN3CC(O)C3)ccc12 |w:3.2|
Show InChI InChI=1S/C29H32F2N6O3S/c1-17(2)10-19(12-32)28(40)36-9-3-4-20(36)14-37-23-6-5-18(13-35-15-21(38)16-35)11-22(23)33-29(37)34-27(39)25-8-7-24(41-25)26(30)31/h5-8,10-11,17,20-21,26,38H,3-4,9,13-16H2,1-2H3,(H,33,34,39)/b19-10+/t20-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290189
PNG
(US9573958, Compound 50)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CC(Cn2c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc3ccccc23)C1)N1CCOCC1 |w:3.2|
Show InChI InChI=1S/C30H32N8O3S/c1-30(2,37-9-11-41-12-10-37)13-21(14-31)28(40)36-17-20(18-36)19-38-24-6-4-3-5-23(24)34-29(38)35-27(39)26-8-7-25(42-26)22-15-32-33-16-22/h3-8,13,15-16,20H,9-12,17-19H2,1-2H3,(H,32,33)(H,34,35,39)/b21-13+
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290155
PNG
(US9573958, Compound 36)
Show SMILES C[C@H](NCc1ccc2n(CC3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(Cl)cc3)nc2c1)C(C)(C)C |w:18.19|
Show InChI InChI=1S/C34H43ClN6O2/c1-22(34(5,6)7)37-20-23-10-15-29-28(17-23)38-32(39-30(42)24-11-13-26(35)14-12-24)41(29)21-27-9-8-16-40(27)31(43)25(19-36)18-33(2,3)4/h10-15,17-18,22,27,37H,8-9,16,20-21H2,1-7H3,(H,38,39,42)/b25-18+/t22-,27?/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290255
PNG
(US9573958, Compound 86)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN3CCOCC3)ccc12 |w:3.2|
Show InChI InChI=1S/C30H34F2N6O3S/c1-19(2)14-21(16-33)29(40)37-9-3-4-22(37)18-38-24-6-5-20(17-36-10-12-41-13-11-36)15-23(24)34-30(38)35-28(39)26-8-7-25(42-26)27(31)32/h5-8,14-15,19,22,27H,3-4,9-13,17-18H2,1-2H3,(H,34,35,39)/b21-14+/t22-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290253
PNG
(US9573958, Compound 89)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN3CCN(C)CC3)ccc12 |w:3.2|
Show InChI InChI=1S/C31H37F2N7O2S/c1-20(2)15-22(17-34)30(42)39-10-4-5-23(39)19-40-25-7-6-21(18-38-13-11-37(3)12-14-38)16-24(25)35-31(40)36-29(41)27-9-8-26(43-27)28(32)33/h6-9,15-16,20,23,28H,4-5,10-14,18-19H2,1-3H3,(H,35,36,41)/b22-15+/t23-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290198
PNG
(US9573958, Compound 122)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CN3CCC(CC3)C(C)(C)O)ccc12 |w:3.2|
Show InChI InChI=1S/C34H42F2N6O3S/c1-21(2)16-23(18-37)32(44)41-13-5-6-25(41)20-42-27-8-7-22(19-40-14-11-24(12-15-40)34(3,4)45)17-26(27)38-33(42)39-31(43)29-10-9-28(46-29)30(35)36/h7-10,16-17,21,24-25,30,45H,5-6,11-15,19-20H2,1-4H3,(H,38,39,43)/b23-16+/t25-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290251
PNG
(US9573958, Compound 138)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2cccc(c2)C(F)F)nc2cc(CNCC(C)(C)C)ccc12 |w:3.2|
Show InChI InChI=1S/C33H40F2N6O2/c1-21(2)14-25(17-36)31(43)40-13-7-10-26(40)19-41-28-12-11-22(18-37-20-33(3,4)5)15-27(28)38-32(41)39-30(42)24-9-6-8-23(16-24)29(34)35/h6,8-9,11-12,14-16,21,26,29,37H,7,10,13,18-20H2,1-5H3,(H,38,39,42)/b25-14+/t26-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290183
PNG
(US9573958, Compound 12)
Show SMILES C[C@H](NCc1ccc2n(C3CCN(CC3)C(=O)C=C)c(=NC(=O)c3ccc(Cl)cc3)[nH]c2c1)C(C)(C)C |w:20.21|
Show InChI InChI=1S/C29H36ClN5O2/c1-6-26(36)34-15-13-23(14-16-34)35-25-12-7-20(18-31-19(2)29(3,4)5)17-24(25)32-28(35)33-27(37)21-8-10-22(30)11-9-21/h6-12,17,19,23,31H,1,13-16,18H2,2-5H3,(H,32,33,37)/t19-/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290197
PNG
(US9573958, Compound 53)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C25H25F2N5O2S/c1-15(2)12-16(13-28)24(34)31-11-5-6-17(31)14-32-19-8-4-3-7-18(19)29-25(32)30-23(33)21-10-9-20(35-21)22(26)27/h3-4,7-10,12,15,17,22H,5-6,11,14H2,1-2H3,(H,29,30,33)/b16-12+/t17-/m1/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290238
PNG
(US9573958, Compound 68)
Show SMILES CN(CCn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12)C(=O)C(=CC(C)(C)C)C#N |w:27.30|
Show InChI InChI=1S/C24H25F2N5O2S/c1-24(2,3)13-15(14-27)22(33)30(4)11-12-31-17-8-6-5-7-16(17)28-23(31)29-21(32)19-10-9-18(34-19)20(25)26/h5-10,13,20H,11-12H2,1-4H3,(H,28,29,32)/b15-13+
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290195
PNG
(US9573958, Compound 17)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c2ccc(CN(C)[C@@H](C)C(C)(C)C)cc2[nH]c1=NC(=O)c1ccc(Cl)cc1 |w:33.36,3.2|
Show InChI InChI=1S/C34H43ClN6O2/c1-22(2)17-26(19-36)32(43)40-16-8-9-28(40)21-41-30-15-10-24(20-39(7)23(3)34(4,5)6)18-29(30)37-33(41)38-31(42)25-11-13-27(35)14-12-25/h10-15,17-18,22-23,28H,8-9,16,20-21H2,1-7H3,(H,37,38,42)/b26-17+/t23-,28?/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290240
PNG
(US9573958, Compound 25)
Show SMILES CNC(C)(C)C=C(C#N)C(=O)N1CCCC(C1)n1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc12 |w:5.4|
Show InChI InChI=1S/C34H44ClN7O2/c1-22(33(2,3)4)38-20-23-10-15-29-28(17-23)39-32(40-30(43)24-11-13-26(35)14-12-24)42(29)27-9-8-16-41(21-27)31(44)25(19-36)18-34(5,6)37-7/h10-15,17-18,22,27,37-38H,8-9,16,20-21H2,1-7H3,(H,39,40,43)/b25-18+/t22-,27?/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290134
PNG
(US9573958, Compound 32)
Show SMILES CCOC(C)(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc12 |w:6.5|
Show InChI InChI=1S/C35H45ClN6O3/c1-8-45-35(6,7)19-26(20-37)32(44)41-17-9-10-28(41)22-42-30-16-11-24(21-38-23(2)34(3,4)5)18-29(30)39-33(42)40-31(43)25-12-14-27(36)15-13-25/h11-16,18-19,23,28,38H,8-10,17,21-22H2,1-7H3,(H,39,40,43)/b26-19+/t23-,28?/m0/s1
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PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290207
PNG
(US9573958, Compound 124)
Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H](C1)n1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12 |w:4.3|
Show InChI InChI=1S/C26H27F2N5O2S/c1-26(2,3)13-16(14-29)24(35)32-12-6-7-17(15-32)33-19-9-5-4-8-18(19)30-25(33)31-23(34)21-11-10-20(36-21)22(27)28/h4-5,8-11,13,17,22H,6-7,12,15H2,1-3H3,(H,30,31,34)/b16-13+/t17-/m0/s1
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n/an/a 170n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290156
PNG
(US9573958, Compound 114)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccc(CNCC(C)(C)C)cc12 |w:3.2|
Show InChI InChI=1S/C31H38F2N6O2S/c1-19(2)13-21(15-34)29(41)38-12-6-7-22(38)17-39-24-14-20(16-35-18-31(3,4)5)8-9-23(24)36-30(39)37-28(40)26-11-10-25(42-26)27(32)33/h8-11,13-14,19,22,27,35H,6-7,12,16-18H2,1-5H3,(H,36,37,40)/b21-13+/t22-/m1/s1
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n/an/a 179n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290225
PNG
(US9573958, Compound 126)
Show SMILES CC(C)(C)CNC(=O)c1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1
Show InChI InChI=1S/C27H31F2N5O3S/c1-5-22(35)33-12-6-7-17(33)14-34-19-9-8-16(24(36)30-15-27(2,3)4)13-18(19)31-26(34)32-25(37)21-11-10-20(38-21)23(28)29/h5,8-11,13,17,23H,1,6-7,12,14-15H2,2-4H3,(H,30,36)(H,31,32,37)/t17-/m1/s1
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n/an/a 215n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290246
PNG
(US9573958, Compound 30)
Show SMILES CNC(C)(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN[C@@H](C)C(C)(C)C)ccc12 |w:5.4|
Show InChI InChI=1S/C34H44ClN7O2/c1-22(33(2,3)4)38-20-23-10-15-29-28(17-23)39-32(40-30(43)24-11-13-26(35)14-12-24)42(29)21-27-9-8-16-41(27)31(44)25(19-36)18-34(5,6)37-7/h10-15,17-18,22,27,37-38H,8-9,16,20-21H2,1-7H3,(H,39,40,43)/b25-18+/t22-,27?/m0/s1
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n/an/a 312n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290192
PNG
(US9573958, Compound 14)
Show SMILES C[C@H](N(Cc1ccc2n(C3CCCN(C3)C(=O)C=C)c(=NC(=O)c3ccc(Cl)cc3)[nH]c2c1)C(=O)C(F)(F)F)C(C)(C)C |w:20.21|
Show InChI InChI=1S/C31H35ClF3N5O3/c1-6-26(41)38-15-7-8-23(18-38)40-25-14-9-20(17-39(19(2)30(3,4)5)28(43)31(33,34)35)16-24(25)36-29(40)37-27(42)21-10-12-22(32)13-11-21/h6,9-14,16,19,23H,1,7-8,15,17-18H2,2-5H3,(H,36,37,42)/t19-,23?/m0/s1
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n/an/a 320n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290153
PNG
(US9573958, Compound 3)
Show SMILES Clc1ccc(cc1)C(=O)N=c1[nH]c2ccccc2n1C1CCCN(C1)C(=O)C=C |w:9.9|
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n/an/a 530n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290241
PNG
(US9573958, Compound 69)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C23H24N6O3/c1-15(2)12-16(13-24)22(31)28-11-5-6-17(28)14-29-19-8-4-3-7-18(19)26-23(29)27-21(30)20-9-10-25-32-20/h3-4,7-10,12,15,17H,5-6,11,14H2,1-2H3,(H,26,27,30)/b16-12+/t17-/m1/s1
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n/an/a 571n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290162
PNG
(US9573958, Compound 5)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC(C1)n1c2ccccc2[nH]c1=NC(=O)c1cccnc1 |w:24.27,3.2|
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n/an/a 670n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290236
PNG
(US9573958, Compound 129)
Show SMILES C[C@H](NCc1ccc2n(CC3CN(C3)C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |w:17.18|
Show InChI InChI=1S/C32H40F2N6O2S/c1-19(32(5,6)7)36-15-20-8-9-24-23(12-20)37-30(38-28(41)26-11-10-25(43-26)27(33)34)40(24)18-21-16-39(17-21)29(42)22(14-35)13-31(2,3)4/h8-13,19,21,27,36H,15-18H2,1-7H3,(H,37,38,41)/b22-13-/t19-/m0/s1
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n/an/a 680n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290252
PNG
(US9573958, Compound 88)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CNCC(F)(F)F)ccc12 |w:3.2|
Show InChI InChI=1S/C28H29F5N6O2S/c1-16(2)10-18(12-34)26(41)38-9-3-4-19(38)14-39-21-6-5-17(13-35-15-28(31,32)33)11-20(21)36-27(39)37-25(40)23-8-7-22(42-23)24(29)30/h5-8,10-11,16,19,24,35H,3-4,9,13-15H2,1-2H3,(H,36,37,40)/b18-10+/t19-/m1/s1
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n/an/a 743n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290218
PNG
(US9573958, Compound 125)
Show SMILES CC(C)(CN1CCOCC1)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CO)ccc12 |w:10.10|
Show InChI InChI=1S/C31H36F2N6O4S/c1-31(2,19-37-10-12-43-13-11-37)15-21(16-34)29(42)38-9-3-4-22(38)17-39-24-6-5-20(18-40)14-23(24)35-30(39)36-28(41)26-8-7-25(44-26)27(32)33/h5-8,14-15,22,27,40H,3-4,9-13,17-19H2,1-2H3,(H,35,36,41)/b21-15+/t22-/m1/s1
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n/an/a 770n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290191
PNG
(US9573958, Compound 119)
Show SMILES CC(C)(C)CNC(=O)c1ccc2n(C[C@H]3CCCN3C(=O)C(=CC3(C)COC3)C#N)c(NC(=O)c3ccc(s3)C(F)F)nc2c1 |w:22.23|
Show InChI InChI=1S/C32H36F2N6O4S/c1-31(2,3)16-36-27(41)19-7-8-23-22(12-19)37-30(38-28(42)25-10-9-24(45-25)26(33)34)40(23)15-21-6-5-11-39(21)29(43)20(14-35)13-32(4)17-44-18-32/h7-10,12-13,21,26H,5-6,11,15-18H2,1-4H3,(H,36,41)(H,37,38,42)/b20-13+/t21-/m1/s1
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n/an/a 920n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290125
PNG
(US9573958, Compound 1)
Show SMILES Clc1ccc(cc1)C(=O)N=c1[nH]c2ccccc2n1C1CCN(CC1)C(=O)C=C |w:9.9|
Show InChI InChI=1S/C22H21ClN4O2/c1-2-20(28)26-13-11-17(12-14-26)27-19-6-4-3-5-18(19)24-22(27)25-21(29)15-7-9-16(23)10-8-15/h2-10,17H,1,11-14H2,(H,24,25,29)
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n/an/a 929n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290249
PNG
(US9573958, Compound 80)
Show SMILES CN(CCn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12)C(=O)C(=CC(C)(C)N1CCOCC1)C#N |w:27.30|
Show InChI InChI=1S/C27H30F2N6O3S/c1-27(2,34-12-14-38-15-13-34)16-18(17-30)25(37)33(3)10-11-35-20-7-5-4-6-19(20)31-26(35)32-24(36)22-9-8-21(39-22)23(28)29/h4-9,16,23H,10-15H2,1-3H3,(H,31,32,36)/b18-16-
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n/an/a 959n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290259
PNG
(US9573958, Compound 84)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2cc(CO)ccc12 |w:3.2|
Show InChI InChI=1S/C26H27F2N5O3S/c1-15(2)10-17(12-29)25(36)32-9-3-4-18(32)13-33-20-6-5-16(14-34)11-19(20)30-26(33)31-24(35)22-8-7-21(37-22)23(27)28/h5-8,10-11,15,18,23,34H,3-4,9,13-14H2,1-2H3,(H,30,31,35)/b17-10+/t18-/m1/s1
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n/an/a 973n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290204
PNG
(US9573958, Compound 54 | US9573958, Compound 79)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C25H25F2N5O2S/c1-15(2)12-16(13-28)24(34)31-11-5-6-17(31)14-32-19-8-4-3-7-18(19)29-25(32)30-23(33)21-10-9-20(35-21)22(26)27/h3-4,7-10,12,15,17,22H,5-6,11,14H2,1-2H3,(H,29,30,33)/b16-12+/t17-/m0/s1
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n/an/a 1.01E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290175
PNG
(US9573958, Compound 10)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c2ccccc2[nH]c1=NC(=O)c1cccnc1 |w:24.27,3.2|
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n/an/a 1.72E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290148
PNG
(US9573958, Compound 2)
Show SMILES C=CC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=NC(=O)c1cccnc1 |w:19.22|
Show InChI InChI=1S/C21H21N5O2/c1-2-19(27)25-12-9-16(10-13-25)26-18-8-4-3-7-17(18)23-21(26)24-20(28)15-6-5-11-22-14-15/h2-8,11,14,16H,1,9-10,12-13H2,(H,23,24,28)
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n/an/a 1.78E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290204
PNG
(US9573958, Compound 54 | US9573958, Compound 79)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C25H25F2N5O2S/c1-15(2)12-16(13-28)24(34)31-11-5-6-17(31)14-32-19-8-4-3-7-18(19)29-25(32)30-23(33)21-10-9-20(35-21)22(26)27/h3-4,7-10,12,15,17,22H,5-6,11,14H2,1-2H3,(H,29,30,33)/b16-12+/t17-/m0/s1
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n/an/a 1.89E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290187
PNG
(US9573958, Compound 13)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC(C1)n1c2ccc(CN([C@@H](C)C(C)(C)C)C(=O)C(F)(F)F)cc2[nH]c1=NC(=O)c1ccc(Cl)cc1 |w:38.41,3.2|
Show InChI InChI=1S/C35H40ClF3N6O3/c1-21(2)16-25(18-40)31(47)43-15-7-8-27(20-43)45-29-14-9-23(19-44(22(3)34(4,5)6)32(48)35(37,38)39)17-28(29)41-33(45)42-30(46)24-10-12-26(36)13-11-24/h9-14,16-17,21-22,27H,7-8,15,19-20H2,1-6H3,(H,41,42,46)/b25-16+/t22-,27?/m0/s1
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n/an/a>4.00E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290170
PNG
(US9573958, Compound 7)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c2ccccc2[nH]c1=NC(=O)c1ccc(Cl)cc1 |w:24.27,3.2|
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n/an/a>5.00E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290244
PNG
(US9573958, Compound 72)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2cccc(C)c2)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C27H29N5O2/c1-18(2)14-21(16-28)26(34)31-13-7-10-22(31)17-32-24-12-5-4-11-23(24)29-27(32)30-25(33)20-9-6-8-19(3)15-20/h4-6,8-9,11-12,14-15,18,22H,7,10,13,17H2,1-3H3,(H,29,30,33)/b21-14+/t22-/m1/s1
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n/an/a>5.00E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290247
PNG
(US9573958, Compound 73)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(F)c(F)c2)nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C26H25F2N5O2/c1-16(2)12-18(14-29)25(35)32-11-5-6-19(32)15-33-23-8-4-3-7-22(23)30-26(33)31-24(34)17-9-10-20(27)21(28)13-17/h3-4,7-10,12-13,16,19H,5-6,11,15H2,1-2H3,(H,30,31,34)/b18-12+/t19-/m1/s1
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n/an/a>5.00E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM290157
PNG
(US9573958, Compound 4)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=NC(=O)c1ccc(Cl)cc1 |w:24.27,3.2|
Show InChI InChI=1S/C26H26ClN5O2/c1-17(2)15-19(16-28)25(34)31-13-11-21(12-14-31)32-23-6-4-3-5-22(23)29-26(32)30-24(33)18-7-9-20(27)10-8-18/h3-10,15,17,21H,11-14H2,1-2H3,(H,29,30,33)/b19-15+
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n/an/a>5.00E+3n/an/an/an/a7.5n/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...

US Patent US9573958 (2017)


BindingDB Entry DOI: 10.7270/Q2M047GW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%