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Patent code US9688676

Compile Data Set for Download or QSAR
Found 65 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 BTK


(Homo sapiens (Human))		BDBM174400
PNG
(US9688676, 2 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=CC3CCOCC3)C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r,w:16.17|
Show InChI InChI=1S/C32H32N6O4/c33-20-23(19-22-13-17-41-18-14-22)31(39)36-16-4-5-25(21-36)37-28-12-15-35-30(34)29(28)38(32(37)40)24-8-10-27(11-9-24)42-26-6-2-1-3-7-26/h1-3,6-12,15,19,22,25H,4-5,13-14,16-18,21H2,(H2,34,35)/t25-/m1/s1
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n/an/a 9.10n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174465
PNG
(US9688676, 14 (S)-2-(2-((4-amino-2-oxo-3-(4-phenox...)
Show SMILES CC(C)(\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCOCC1 |r|
Show InChI InChI=1S/C34H37N7O4/c1-34(2,39-17-19-44-20-18-39)21-24(22-35)32(42)38-16-6-7-26(23-38)40-29-14-15-37-31(36)30(29)41(33(40)43)25-10-12-28(13-11-25)45-27-8-4-3-5-9-27/h3-5,8-15,21,26H,6-7,16-20,23H2,1-2H3,(H2,36,37)/b24-21+/t26-/m1/s1
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n/an/a 17n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174576
PNG
(US9688676, 26 (R)-2-(3-(4-amino-3-(3-fluoro-4-phen...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)c(F)c2)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C37H41FN8O4/c1-37(2,44-17-15-42(16-18-44)28-23-49-24-28)20-25(21-39)35(47)43-14-6-7-27(22-43)45-31-12-13-41-34(40)33(31)46(36(45)48)26-10-11-32(30(38)19-26)50-29-8-4-3-5-9-29/h3-5,8-13,19-20,27-28H,6-7,14-18,22-24H2,1-2H3,(H2,40,41)/t27-/m1/s1
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n/an/a 3.5n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174597
PNG
(US9688676, 32 (R)-2-(3-(6-amino-8-oxo-7-(4-phenoxy...)
Show SMILES CC1(CCN(CC1)C1COC1)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:11.12|
Show InChI InChI=1S/C35H38N8O4/c1-35(13-16-40(17-14-35)27-21-46-22-27)18-24(19-36)33(44)41-15-5-6-26(20-41)43-32-30(31(37)38-23-39-32)42(34(43)45)25-9-11-29(12-10-25)47-28-7-3-2-4-8-28/h2-4,7-12,18,23,26-27H,5-6,13-17,20-22H2,1H3,(H2,37,38,39)/t26-/m1/s1
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n/an/a 2.90n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174894
PNG
(US9688676, 66 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES COCC1(CCOCC1)\C=C(\C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)c(F)c2)c1=O |r|
Show InChI InChI=1S/C34H35FN6O5/c1-44-22-34(12-16-45-17-13-34)19-23(20-36)32(42)39-15-5-6-25(21-39)40-28-11-14-38-31(37)30(28)41(33(40)43)24-9-10-29(27(35)18-24)46-26-7-3-2-4-8-26/h2-4,7-11,14,18-19,25H,5-6,12-13,15-17,21-22H2,1H3,(H2,37,38)/b23-19-/t25-/m1/s1
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n/an/a 2n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174557
PNG
(US9688676, 22 (S)-1-((1-acryloylpyrrolidin-2-yl)me...)
Show SMILES C\C=C/N1CCCC1Cn1c2ccnc(N)c2n(-c2ccc(Oc3cccc(F)c3F)cc2)c1=O
Show InChI InChI=1S/C26H25F2N5O2/c1-2-14-31-15-4-5-18(31)16-32-21-12-13-30-25(29)24(21)33(26(32)34)17-8-10-19(11-9-17)35-22-7-3-6-20(27)23(22)28/h2-3,6-14,18H,4-5,15-16H2,1H3,(H2,29,30)/b14-2-
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n/an/a 4.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174594
PNG
(US9688676, 30 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCN(CC1)C1(C)COC1 |r,w:3.2|
Show InChI InChI=1S/C38H44N8O4/c1-37(2,43-18-20-44(21-19-43)38(3)25-49-26-38)22-27(23-39)35(47)42-17-7-8-29(24-42)45-32-15-16-41-34(40)33(32)46(36(45)48)28-11-13-31(14-12-28)50-30-9-5-4-6-10-30/h4-6,9-16,22,29H,7-8,17-21,24-26H2,1-3H3,(H2,40,41)/t29-/m1/s1
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174605
PNG
(US9688676, 37 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC1(CCOCC1)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:7.7|
Show InChI InChI=1S/C33H34N6O4/c1-33(14-18-42-19-15-33)20-23(21-34)31(40)37-17-5-6-25(22-37)38-28-13-16-36-30(35)29(28)39(32(38)41)24-9-11-27(12-10-24)43-26-7-3-2-4-8-26/h2-4,7-13,16,20,25H,5-6,14-15,17-19,22H2,1H3,(H2,35,36)/t25-/m1/s1
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n/an/a 4.30n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174608
PNG
(US9688676, 38 (R)-2-(3-(4-amino-3-(4-(2-fluorophen...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3F)cc2)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C37H41FN8O4/c1-37(2,44-18-16-42(17-19-44)28-23-49-24-28)20-25(21-39)35(47)43-15-5-6-27(22-43)45-31-13-14-41-34(40)33(31)46(36(45)48)26-9-11-29(12-10-26)50-32-8-4-3-7-30(32)38/h3-4,7-14,20,27-28H,5-6,15-19,22-24H2,1-2H3,(H2,40,41)/t27-/m1/s1
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174807
PNG
(US9688676, 63 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CO[C@H]1CCCN1C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:10.10|
Show InChI InChI=1S/C35H39N7O4/c1-35(2,40-20-8-12-30(40)45-3)21-24(22-36)33(43)39-19-7-9-26(23-39)41-29-17-18-38-32(37)31(29)42(34(41)44)25-13-15-28(16-14-25)46-27-10-5-4-6-11-27/h4-6,10-11,13-18,21,26,30H,7-9,12,19-20,23H2,1-3H3,(H2,37,38)/t26-,30+/m1/s1
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174401
PNG
(US9688676, 3 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CC1(CCC1)\C=C(\C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C32H32N6O3/c1-32(15-6-16-32)19-22(20-33)30(39)36-18-5-7-24(21-36)37-27-14-17-35-29(34)28(27)38(31(37)40)23-10-12-26(13-11-23)41-25-8-3-2-4-9-25/h2-4,8-14,17,19,24H,5-7,15-16,18,21H2,1H3,(H2,34,35)/b22-19-/t24-/m1/s1
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n/an/a 22n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174600
PNG
(US9688676, 35 (S)-2-(2-((4-amino-2-oxo-3-(4-phenox...)
Show SMILES CN1CCN(CC1=O)C(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C35H38N8O4/c1-35(2,40-19-18-39(3)30(44)23-40)20-24(21-36)33(45)41-17-7-8-26(41)22-42-29-15-16-38-32(37)31(29)43(34(42)46)25-11-13-28(14-12-25)47-27-9-5-4-6-10-27/h4-6,9-16,20,26H,7-8,17-19,22-23H2,1-3H3,(H2,37,38)/b24-20+/t26-/m0/s1
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174597
PNG
(US9688676, 32 (R)-2-(3-(6-amino-8-oxo-7-(4-phenoxy...)
Show SMILES CC1(CCN(CC1)C1COC1)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:11.12|
Show InChI InChI=1S/C35H38N8O4/c1-35(13-16-40(17-14-35)27-21-46-22-27)18-24(19-36)33(44)41-15-5-6-26(20-41)43-32-30(31(37)38-23-39-32)42(34(43)45)25-9-11-29(12-10-25)47-28-7-3-2-4-8-28/h2-4,7-12,18,23,26-27H,5-6,13-17,20-22H2,1H3,(H2,37,38,39)/t26-/m1/s1
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174754
PNG
(US9688676, 43 (R)-tert-butyl4-(5-(3-(4-amino-2-oxo...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:16.16|
Show InChI InChI=1S/C39H46N8O5/c1-38(2,3)52-37(50)43-20-22-45(23-21-43)39(4,5)24-27(25-40)35(48)44-19-9-10-29(26-44)46-32-17-18-42-34(41)33(32)47(36(46)49)28-13-15-31(16-14-28)51-30-11-7-6-8-12-30/h6-8,11-18,24,29H,9-10,19-23,26H2,1-5H3,(H2,41,42)/t29-/m1/s1
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n/an/a 23n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174757
PNG
(US9688676, 45 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1[C@]23CC[C@@]12COC3 |r,w:3.2|
Show InChI InChI=1S/C36H37N7O4/c1-34(2,43-35-15-16-36(35,43)23-46-22-35)19-24(20-37)32(44)40-18-6-7-26(21-40)41-29-14-17-39-31(38)30(29)42(33(41)45)25-10-12-28(13-11-25)47-27-8-4-3-5-9-27/h3-5,8-14,17,19,26H,6-7,15-16,18,21-23H2,1-2H3,(H2,38,39)/t26-,35+,36+/m1/s1
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174766
PNG
(US9688676, 54 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CN1CCN(CC1)c1cccc(n1)C(C)(C)\C=C(/C)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C40H46N8O3/c1-28(26-40(2,3)34-13-8-14-35(43-34)45-24-22-44(4)23-25-45)38(49)46-21-9-10-30(27-46)47-33-19-20-42-37(41)36(33)48(39(47)50)29-15-17-32(18-16-29)51-31-11-6-5-7-12-31/h5-8,11-20,26,30H,9-10,21-25,27H2,1-4H3,(H2,41,42)/b28-26+/t30-/m1/s1
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n/an/a 18n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174794
PNG
(US9688676, 55 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES C\C(=C/C(C)(C)c1ccccn1)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C35H36N6O3/c1-24(22-35(2,3)30-13-7-8-19-37-30)33(42)39-21-9-10-26(23-39)40-29-18-20-38-32(36)31(29)41(34(40)43)25-14-16-28(17-15-25)44-27-11-5-4-6-12-27/h4-8,11-20,22,26H,9-10,21,23H2,1-3H3,(H2,36,38)/b24-22+/t26-/m1/s1
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n/an/a 3.10n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174801
PNG
(US9688676, 59 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CO[C@H]1CCN(C1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:10.10|
Show InChI InChI=1S/C35H39N7O4/c1-35(2,40-19-16-29(23-40)45-3)20-24(21-36)33(43)39-18-7-8-26(22-39)41-30-15-17-38-32(37)31(30)42(34(41)44)25-11-13-28(14-12-25)46-27-9-5-4-6-10-27/h4-6,9-15,17,20,26,29H,7-8,16,18-19,22-23H2,1-3H3,(H2,37,38)/t26-,29+/m1/s1
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n/an/a 2.60n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174858
PNG
(US9688676, 65 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CCC1(CCOCC1)\C=C(\C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)c(F)c2)c1=O |r|
Show InChI InChI=1S/C34H35FN6O4/c1-2-34(13-17-44-18-14-34)20-23(21-36)32(42)39-16-6-7-25(22-39)40-28-12-15-38-31(37)30(28)41(33(40)43)24-10-11-29(27(35)19-24)45-26-8-4-3-5-9-26/h3-5,8-12,15,19-20,25H,2,6-7,13-14,16-18,22H2,1H3,(H2,37,38)/b23-20-/t25-/m1/s1
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n/an/a 2.40n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174406
PNG
(US9688676, 8 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=CC3CCC3)C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r,w:16.17|
Show InChI InChI=1S/C31H30N6O3/c32-19-22(18-21-6-4-7-21)30(38)35-17-5-8-24(20-35)36-27-15-16-34-29(33)28(27)37(31(36)39)23-11-13-26(14-12-23)40-25-9-2-1-3-10-25/h1-3,9-16,18,21,24H,4-8,17,20H2,(H2,33,34)/t24-/m1/s1
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n/an/a 24n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174410
PNG
(US9688676, 10 (R)-methyl4-(5-(3-(4-amino-2-oxo-3-(...)
Show SMILES COC(=O)N1CCN(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:13.13|
Show InChI InChI=1S/C36H40N8O5/c1-36(2,42-20-18-40(19-21-42)35(47)48-3)22-25(23-37)33(45)41-17-7-8-27(24-41)43-30-15-16-39-32(38)31(30)44(34(43)46)26-11-13-29(14-12-26)49-28-9-5-4-6-10-28/h4-6,9-16,22,27H,7-8,17-21,24H2,1-3H3,(H2,38,39)/t27-/m1/s1
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n/an/a 7n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174411
PNG
(US9688676, 11 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n(C[C@@H]3CCCN3C(=O)C(=CC(CCO)CCO)C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r,w:16.17|
Show InChI InChI=1S/C32H34N6O5/c33-20-23(19-22(13-17-39)14-18-40)31(41)36-16-4-5-25(36)21-37-28-12-15-35-30(34)29(28)38(32(37)42)24-8-10-27(11-9-24)43-26-6-2-1-3-7-26/h1-3,6-12,15,19,22,25,39-40H,4-5,13-14,16-18,21H2,(H2,34,35)/t25-/m0/s1
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n/an/a 79n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174526
PNG
(US9688676, 17 (R)-4-amino-1-(1-(but-2-ynoyl)piperi...)
Show SMILES CC#CC(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C27H25N5O3/c1-2-7-24(33)30-17-6-8-20(18-30)31-23-15-16-29-26(28)25(23)32(27(31)34)19-11-13-22(14-12-19)35-21-9-4-3-5-10-21/h3-5,9-16,20H,6,8,17-18H2,1H3,(H2,28,29)/t20-/m1/s1
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n/an/a 13n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174527
PNG
(US9688676, 18 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CN1CCN(CC1=O)C(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C35H38N8O4/c1-35(2,41-19-18-39(3)30(44)23-41)20-24(21-36)33(45)40-17-7-8-26(22-40)42-29-15-16-38-32(37)31(29)43(34(42)46)25-11-13-28(14-12-25)47-27-9-5-4-6-10-27/h4-6,9-16,20,26H,7-8,17-19,22-23H2,1-3H3,(H2,37,38)/b24-20+/t26-/m1/s1
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n/an/a 3.70n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174560
PNG
(US9688676, 24 (R)-2-(3-(4-amino-3-(4-(2,6-difluoro...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3c(F)cccc3F)cc2)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C37H40F2N8O4/c1-37(2,45-17-15-43(16-18-45)27-22-50-23-27)19-24(20-40)35(48)44-14-4-5-26(21-44)46-31-12-13-42-34(41)32(31)47(36(46)49)25-8-10-28(11-9-25)51-33-29(38)6-3-7-30(33)39/h3,6-13,19,26-27H,4-5,14-18,21-23H2,1-2H3,(H2,41,42)/t26-/m1/s1
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n/an/a 4.70n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174580
PNG
(US9688676, 28 (R)-2-(3-(4-amino-3-(3-methyl-4-phen...)
Show SMILES Cc1cc(ccc1Oc1ccccc1)-n1c2c(N)nccc2n([C@@H]2CCCN(C2)C(=O)C(=CC(C)(C)N2CCN(CC2)C2COC2)C#N)c1=O |r,w:32.36|
Show InChI InChI=1S/C38H44N8O4/c1-26-20-28(11-12-33(26)50-31-9-5-4-6-10-31)46-34-32(13-14-41-35(34)40)45(37(46)48)29-8-7-15-43(23-29)36(47)27(22-39)21-38(2,3)44-18-16-42(17-19-44)30-24-49-25-30/h4-6,9-14,20-21,29-30H,7-8,15-19,23-25H2,1-3H3,(H2,40,41)/t29-/m1/s1
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n/an/a 4.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174762
PNG
(US9688676, 50 (R)-5-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CN(C)C(=O)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:8.7|
Show InChI InChI=1S/C33H35N7O4/c1-33(2,31(42)37(3)4)19-22(20-34)30(41)38-18-8-9-24(21-38)39-27-16-17-36-29(35)28(27)40(32(39)43)23-12-14-26(15-13-23)44-25-10-6-5-7-11-25/h5-7,10-17,19,24H,8-9,18,21H2,1-4H3,(H2,35,36)/t24-/m1/s1
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n/an/a 8.30n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174897
PNG
(US9688676, 67 (R)-4-amino-1-(1-(2-fluoroacryloyl)p...)
Show SMILES CC1NCCCC1n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O
Show InChI InChI=1S/C24H25N5O2/c1-16-20(8-5-14-26-16)29-21-13-15-27-23(25)22(21)28(24(29)30)17-9-11-19(12-10-17)31-18-6-3-2-4-7-18/h2-4,6-7,9-13,15-16,20,26H,5,8,14H2,1H3,(H2,25,27)
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PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174402
PNG
(US9688676, 4 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CC(\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCOCC1 |r|
Show InChI InChI=1S/C33H35N7O4/c1-23(37-16-18-43-19-17-37)20-24(21-34)32(41)38-15-5-6-26(22-38)39-29-13-14-36-31(35)30(29)40(33(39)42)25-9-11-28(12-10-25)44-27-7-3-2-4-8-27/h2-4,7-14,20,23,26H,5-6,15-19,22H2,1H3,(H2,35,36)/b24-20+/t23?,26-/m1/s1
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n/an/a 7.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174403
PNG
(US9688676, 5 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C37H42N8O4/c1-37(2,43-19-17-41(18-20-43)29-24-48-25-29)21-26(22-38)35(46)42-16-6-7-28(23-42)44-32-14-15-40-34(39)33(32)45(36(44)47)27-10-12-31(13-11-27)49-30-8-4-3-5-9-30/h3-5,8-15,21,28-29H,6-7,16-20,23-25H2,1-2H3,(H2,39,40)/t28-/m1/s1
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n/an/a 2.5n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174408
PNG
(US9688676, 9 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)c(F)c2)c1=O)N1CCN(CCO)CC1 |r,w:3.2|
Show InChI InChI=1S/C36H41FN8O4/c1-36(2,43-17-15-41(16-18-43)19-20-46)22-25(23-38)34(47)42-14-6-7-27(24-42)44-30-12-13-40-33(39)32(30)45(35(44)48)26-10-11-31(29(37)21-26)49-28-8-4-3-5-9-28/h3-5,8-13,21-22,27,46H,6-7,14-20,24H2,1-2H3,(H2,39,40)/t27-/m1/s1
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n/an/a 7.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174463
PNG
(US9688676, 12 (S)-2-(2-((4-amino-2-oxo-3-(4-phenox...)
Show SMILES CC(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C31H32N6O3/c1-31(2,3)18-21(19-32)29(38)35-17-7-8-23(35)20-36-26-15-16-34-28(33)27(26)37(30(36)39)22-11-13-25(14-12-22)40-24-9-5-4-6-10-24/h4-6,9-16,18,23H,7-8,17,20H2,1-3H3,(H2,33,34)/b21-18+/t23-/m0/s1
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n/an/a 6.60n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174556
PNG
(US9688676, 21 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3c(F)cccc3F)cc2)c1=O)N1CCNC(=O)C1 |r,w:3.2|
Show InChI InChI=1S/C34H34F2N8O4/c1-34(2,42-16-14-39-28(45)20-42)17-21(18-37)32(46)41-15-4-5-23(19-41)43-27-12-13-40-31(38)29(27)44(33(43)47)22-8-10-24(11-9-22)48-30-25(35)6-3-7-26(30)36/h3,6-13,17,23H,4-5,14-16,19-20H2,1-2H3,(H2,38,40)(H,39,45)/t23-/m1/s1
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n/an/a 4.60n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174561
PNG
(US9688676, 25 (R)-2-(3-(4-amino-3-(4-(2,3-difluoro...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3cccc(F)c3F)cc2)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C37H40F2N8O4/c1-37(2,45-17-15-43(16-18-45)27-22-50-23-27)19-24(20-40)35(48)44-14-4-5-26(21-44)46-30-12-13-42-34(41)33(30)47(36(46)49)25-8-10-28(11-9-25)51-31-7-3-6-29(38)32(31)39/h3,6-13,19,26-27H,4-5,14-18,21-23H2,1-2H3,(H2,41,42)/t26-/m1/s1
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n/an/a 5.40n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174599
PNG
(US9688676, 34 (S)-2-(2-((4-amino-2-oxo-3-(4-phenox...)
Show SMILES CN1CCN(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:10.10|
Show InChI InChI=1S/C35H40N8O3/c1-35(2,41-20-18-39(3)19-21-41)22-25(23-36)33(44)40-17-7-8-27(24-40)42-30-15-16-38-32(37)31(30)43(34(42)45)26-11-13-29(14-12-26)46-28-9-5-4-6-10-28/h4-6,9-16,22,27H,7-8,17-21,24H2,1-3H3,(H2,37,38)/t27-/m1/s1
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n/an/a 23n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174726
PNG
(US9688676, 41 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=CC3CC3)C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r,w:16.17|
Show InChI InChI=1S/C30H28N6O3/c31-18-21(17-20-8-9-20)29(37)34-16-4-5-23(19-34)35-26-14-15-33-28(32)27(26)36(30(35)38)22-10-12-25(13-11-22)39-24-6-2-1-3-7-24/h1-3,6-7,10-15,17,20,23H,4-5,8-9,16,19H2,(H2,32,33)/t23-/m1/s1
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n/an/a 3.10n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174759
PNG
(US9688676, 47 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCNCC1 |r,w:3.2|
Show InChI InChI=1S/C34H38N8O3/c1-34(2,40-19-16-37-17-20-40)21-24(22-35)32(43)39-18-6-7-26(23-39)41-29-14-15-38-31(36)30(29)42(33(41)44)25-10-12-28(13-11-25)45-27-8-4-3-5-9-27/h3-5,8-15,21,26,37H,6-7,16-20,23H2,1-2H3,(H2,36,38)/t26-/m1/s1
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n/an/a 3.10n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174760
PNG
(US9688676, 48 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC1(CC1)\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C31H30N6O3/c1-31(14-15-31)18-21(19-32)29(38)35-17-5-6-23(20-35)36-26-13-16-34-28(33)27(26)37(30(36)39)22-9-11-25(12-10-22)40-24-7-3-2-4-8-24/h2-4,7-13,16,18,23H,5-6,14-15,17,20H2,1H3,(H2,33,34)/b21-18+/t23-/m1/s1
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n/an/a 9n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174797
PNG
(US9688676, 56 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CN1CCN(CC1)c1ccnc(c1)C(C)(C)\C=C(/C)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C40H46N8O3/c1-28(26-40(2,3)35-25-30(16-18-42-35)45-23-21-44(4)22-24-45)38(49)46-20-8-9-31(27-46)47-34-17-19-43-37(41)36(34)48(39(47)50)29-12-14-33(15-13-29)51-32-10-6-5-7-11-32/h5-7,10-19,25-26,31H,8-9,20-24,27H2,1-4H3,(H2,41,43)/b28-26+/t31-/m1/s1
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n/an/a 7.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174800
PNG
(US9688676, 58 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCC(F)(F)C1 |r,w:3.2|
Show InChI InChI=1S/C34H35F2N7O3/c1-33(2,41-18-15-34(35,36)22-41)19-23(20-37)31(44)40-17-6-7-25(21-40)42-28-14-16-39-30(38)29(28)43(32(42)45)24-10-12-27(13-11-24)46-26-8-4-3-5-9-26/h3-5,8-14,16,19,25H,6-7,15,17-18,21-22H2,1-2H3,(H2,38,39)/t25-/m1/s1
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n/an/a 4.20n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174398
PNG
(US9688676, 1 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:4.3|
Show InChI InChI=1S/C31H32N6O3/c1-31(2,3)18-21(19-32)29(38)35-17-7-8-23(20-35)36-26-15-16-34-28(33)27(26)37(30(36)39)22-11-13-25(14-12-22)40-24-9-5-4-6-10-24/h4-6,9-16,18,23H,7-8,17,20H2,1-3H3,(H2,33,34)/t23-/m1/s1
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n/an/a 8.20n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174404
PNG
(US9688676, 6 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CC(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCN(CC(F)(F)F)CC1 |r,w:2.1|
Show InChI InChI=1S/C35H37F3N8O3/c1-24(43-18-16-42(17-19-43)23-35(36,37)38)20-25(21-39)33(47)44-15-5-6-27(22-44)45-30-13-14-41-32(40)31(30)46(34(45)48)26-9-11-29(12-10-26)49-28-7-3-2-4-8-28/h2-4,7-14,20,24,27H,5-6,15-19,22-23H2,1H3,(H2,40,41)/t24?,27-/m1/s1
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n/an/a 5.90n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174528
PNG
(US9688676, 19 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:11.11|
Show InChI InChI=1S/C36H42N8O3/c1-24-21-42(22-25(2)40-24)36(3,4)19-26(20-37)34(45)41-18-8-9-28(23-41)43-31-16-17-39-33(38)32(31)44(35(43)46)27-12-14-30(15-13-27)47-29-10-6-5-7-11-29/h5-7,10-17,19,24-25,28,40H,8-9,18,21-23H2,1-4H3,(H2,38,39)/t24-,25+,28-/m1/s1
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n/an/a 7.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174578
PNG
(US9688676, 27 (R)-2-(3-(4-amino-3-(2-fluoro-4-phen...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2F)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2,wD:13.15,(-3.81,-5.57,;-4.96,-6.6,;-6.1,-7.63,;-3.93,-7.74,;-2.42,-7.42,;-1.39,-8.57,;-.36,-9.71,;-1.94,-5.96,;-2.97,-4.81,;-.44,-5.64,;.59,-6.78,;2.1,-6.46,;2.58,-5,;1.54,-3.85,;.04,-4.17,;2.02,-2.39,;3.49,-1.91,;4.82,-2.68,;6.15,-1.91,;6.15,-.37,;4.82,.4,;4.82,1.94,;3.49,-.37,;2.02,.11,;1.54,1.57,;2.58,2.71,;2.1,4.18,;.59,4.5,;.12,5.96,;1.15,7.11,;.67,8.57,;1.7,9.72,;3.21,9.4,;3.68,7.93,;2.65,6.79,;-.44,3.35,;.04,1.89,;-.99,.75,;1.12,-1.14,;-.42,-1.14,;-5.99,-5.45,;-7.49,-5.77,;-8.52,-4.63,;-8.05,-3.16,;-6.54,-2.84,;-5.51,-3.99,;-9.08,-2.02,;-10.62,-1.94,;-10.54,-.4,;-9,-.48,)|
Show InChI InChI=1S/C37H41FN8O4/c1-37(2,44-17-15-42(16-18-44)27-23-49-24-27)20-25(21-39)35(47)43-14-6-7-26(22-43)45-32-12-13-41-34(40)33(32)46(36(45)48)31-11-10-29(19-30(31)38)50-28-8-4-3-5-9-28/h3-5,8-13,19-20,26-27H,6-7,14-18,22-24H2,1-2H3,(H2,40,41)/t26-/m1/s1
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n/an/a 4.90n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174601
PNG
(US9688676, 36 (S)-2-(2-((4-amino-2-oxo-3-(4-phenox...)
Show SMILES CC(C)(CNC1COC1)\C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C34H37N7O4/c1-34(2,22-38-24-20-44-21-24)17-23(18-35)32(42)39-16-6-7-26(39)19-40-29-14-15-37-31(36)30(29)41(33(40)43)25-10-12-28(13-11-25)45-27-8-4-3-5-9-27/h3-5,8-15,17,24,26,38H,6-7,16,19-22H2,1-2H3,(H2,36,37)/b23-17+/t26-/m0/s1
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n/an/a 16n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174764
PNG
(US9688676, 52 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=C\C3CC3(F)F)\C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C30H26F2N6O3/c31-30(32)16-20(30)15-19(17-33)28(39)36-14-4-5-22(18-36)37-25-12-13-35-27(34)26(25)38(29(37)40)21-8-10-24(11-9-21)41-23-6-2-1-3-7-23/h1-3,6-13,15,20,22H,4-5,14,16,18H2,(H2,34,35)/b19-15+/t20?,22-/m1/s1
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n/an/a 12n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174798
PNG
(US9688676, 57 (R)-4-amino-2-(3-(4-amino-2-oxo-3-(4...)
Show SMILES CC(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:3.2|
Show InChI InChI=1S/C30H30N6O3/c1-20(2)17-21(18-31)29(37)34-16-6-7-23(19-34)35-26-14-15-33-28(32)27(26)36(30(35)38)22-10-12-25(13-11-22)39-24-8-4-3-5-9-24/h3-5,8-15,17,20,23H,6-7,16,19H2,1-2H3,(H2,32,33)/t23-/m1/s1
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n/an/a 61n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174804
PNG
(US9688676, 61 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCN2[C@H](CCC2=O)C1 |r,w:3.2|
Show InChI InChI=1S/C37H40N8O4/c1-37(2,42-19-20-43-27(24-42)12-15-32(43)46)21-25(22-38)35(47)41-18-6-7-28(23-41)44-31-16-17-40-34(39)33(31)45(36(44)48)26-10-13-30(14-11-26)49-29-8-4-3-5-9-29/h3-5,8-11,13-14,16-17,21,27-28H,6-7,12,15,18-20,23-24H2,1-2H3,(H2,39,40)/t27-,28-/m1/s1
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n/an/a 2.5n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174806
PNG
(US9688676, 62 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CO[C@@H]1CCCN1C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:10.10|
Show InChI InChI=1S/C35H39N7O4/c1-35(2,40-20-8-12-30(40)45-3)21-24(22-36)33(43)39-19-7-9-26(23-39)41-29-17-18-38-32(37)31(29)42(34(41)44)25-13-15-28(16-14-25)46-27-10-5-4-6-11-27/h4-6,10-11,13-18,21,26,30H,7-9,12,19-20,23H2,1-3H3,(H2,37,38)/t26-,30-/m1/s1
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n/an/a 5.90n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174405
PNG
(US9688676, 7 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxyp...)
Show SMILES CN1CCC(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3c(F)cccc3F)cc2)c1=O |r,w:10.10|
Show InChI InChI=1S/C36H39F2N7O3/c1-36(2,24-14-18-42(3)19-15-24)20-23(21-39)34(46)43-17-5-6-26(22-43)44-30-13-16-41-33(40)31(30)45(35(44)47)25-9-11-27(12-10-25)48-32-28(37)7-4-8-29(32)38/h4,7-13,16,20,24,26H,5-6,14-15,17-19,22H2,1-3H3,(H2,40,41)/t26-/m1/s1
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n/an/a 1.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174466
PNG
(US9688676, 15 (S)-methyl4-(5-(2-((4-amino-2-oxo-3-...)
Show SMILES COC(=O)N1CCN(CC1)C(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C36H40N8O5/c1-36(2,41-20-18-40(19-21-41)35(47)48-3)22-25(23-37)33(45)42-17-7-8-27(42)24-43-30-15-16-39-32(38)31(30)44(34(43)46)26-11-13-29(14-12-26)49-28-9-5-4-6-10-28/h4-6,9-16,22,27H,7-8,17-21,24H2,1-3H3,(H2,38,39)/b25-22+/t27-/m0/s1
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n/an/a 72n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174525
PNG
(US9688676, 16 (R)-1-(1-acryloylpiperidin-3-yl)-4-a...)
Show SMILES C\C=C/N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C26H27N5O2/c1-2-16-29-17-6-7-20(18-29)30-23-14-15-28-25(27)24(23)31(26(30)32)19-10-12-22(13-11-19)33-21-8-4-3-5-9-21/h2-5,8-16,20H,6-7,17-18H2,1H3,(H2,27,28)/b16-2-/t20-/m1/s1
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n/an/a 1.20n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174529
PNG
(US9688676, 20 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=CCC3CCSCC3)C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r,w:16.17|
Show InChI InChI=1S/C33H34N6O3S/c34-21-24(9-8-23-15-19-43-20-16-23)32(40)37-18-4-5-26(22-37)38-29-14-17-36-31(35)30(29)39(33(38)41)25-10-12-28(13-11-25)42-27-6-2-1-3-7-27/h1-3,6-7,9-14,17,23,26H,4-5,8,15-16,18-20,22H2,(H2,35,36)/t26-/m1/s1
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n/an/a 15n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174558
PNG
(US9688676, 23 (S)-4-amino-1-((1-(but-2-ynoyl)pyrro...)
Show SMILES CC#CC(=O)N1CCCC1Cn1c2ccnc(N)c2n(-c2ccc(Oc3cccc(F)c3F)cc2)c1=O
Show InChI InChI=1S/C27H23F2N5O3/c1-2-5-23(35)32-15-4-6-18(32)16-33-21-13-14-31-26(30)25(21)34(27(33)36)17-9-11-19(12-10-17)37-22-8-3-7-20(28)24(22)29/h3,7-14,18H,4,6,15-16H2,1H3,(H2,30,31)
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n/an/a 26n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174609
PNG
(US9688676, 39 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=CC3CCS(=O)CC3)C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r,w:16.17|
Show InChI InChI=1S/C32H32N6O4S/c33-20-23(19-22-13-17-43(41)18-14-22)31(39)36-16-4-5-25(21-36)37-28-12-15-35-30(34)29(28)38(32(37)40)24-8-10-27(11-9-24)42-26-6-2-1-3-7-26/h1-3,6-12,15,19,22,25H,4-5,13-14,16-18,21H2,(H2,34,35)/t22?,25-,43?/m1/s1
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n/an/a 5.30n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174610
PNG
(US9688676, 40 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CCN1CCN(CC1=O)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:12.12|
Show InChI InChI=1S/C36H40N8O4/c1-4-40-19-20-42(24-31(40)45)36(2,3)21-25(22-37)34(46)41-18-8-9-27(23-41)43-30-16-17-39-33(38)32(30)44(35(43)47)26-12-14-29(15-13-26)48-28-10-6-5-7-11-28/h5-7,10-17,21,27H,4,8-9,18-20,23-24H2,1-3H3,(H2,38,39)/t27-/m1/s1
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n/an/a 5.70n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174758
PNG
(US9688676, 46 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=C\C3(CC3)c3ccccc3)\C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C36H32N6O3/c37-23-25(22-36(18-19-36)26-8-3-1-4-9-26)34(43)40-21-7-10-28(24-40)41-31-17-20-39-33(38)32(31)42(35(41)44)27-13-15-30(16-14-27)45-29-11-5-2-6-12-29/h1-6,8-9,11-17,20,22,28H,7,10,18-19,21,24H2,(H2,38,39)/b25-22+/t28-/m1/s1
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n/an/a 13n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174761
PNG
(US9688676, 49 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CN1CCN(CC1)C(=O)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3c(F)cccc3F)cc2)c1=O |r,w:12.12|
Show InChI InChI=1S/C36H38F2N8O4/c1-36(2,34(48)43-18-16-42(3)17-19-43)20-23(21-39)33(47)44-15-5-6-25(22-44)45-29-13-14-41-32(40)30(29)46(35(45)49)24-9-11-26(12-10-24)50-31-27(37)7-4-8-28(31)38/h4,7-14,20,25H,5-6,15-19,22H2,1-3H3,(H2,40,41)/t25-/m1/s1
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n/an/a 13n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174803
PNG
(US9688676, 60 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CO[C@@H]1CCN(C1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:10.10|
Show InChI InChI=1S/C35H39N7O4/c1-35(2,40-19-16-29(23-40)45-3)20-24(21-36)33(43)39-18-7-8-26(22-39)41-30-15-17-38-32(37)31(30)42(34(41)44)25-11-13-28(14-12-25)46-27-9-5-4-6-10-27/h4-6,9-15,17,20,26,29H,7-8,16,18-19,22-23H2,1-3H3,(H2,37,38)/t26-,29-/m1/s1
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n/an/a 2.40n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174464
PNG
(US9688676, 13 (S)-2-(2-((4-amino-2-oxo-3-(4-phenox...)
Show SMILES CC(C)(\C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C37H42N8O4/c1-37(2,42-19-17-41(18-20-42)29-24-48-25-29)21-26(22-38)35(46)43-16-6-7-28(43)23-44-32-14-15-40-34(39)33(32)45(36(44)47)27-10-12-31(13-11-27)49-30-8-4-3-5-9-30/h3-5,8-15,21,28-29H,6-7,16-20,23-25H2,1-2H3,(H2,39,40)/b26-21+/t28-/m0/s1
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n/an/a 21n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174586
PNG
(US9688676, 29 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3c(F)cccc3F)cc2)c1=O)N1Cc2nncn2C=C1 |r,w:3.2,c:54|
Show InChI InChI=1S/C35H32F2N10O3/c1-35(2,45-16-15-44-21-41-42-29(44)20-45)17-22(18-38)33(48)43-14-4-5-24(19-43)46-28-12-13-40-32(39)30(28)47(34(46)49)23-8-10-25(11-9-23)50-31-26(36)6-3-7-27(31)37/h3,6-13,15-17,21,24H,4-5,14,19-20H2,1-2H3,(H2,39,40)/t24-/m1/s1
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n/an/a 1.80n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174596
PNG
(US9688676, 31 (R)-2-(3-(6-amino-8-oxo-7-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C36H41N9O4/c1-36(2,43-17-15-41(16-18-43)28-22-48-23-28)19-25(20-37)34(46)42-14-6-7-27(21-42)45-33-31(32(38)39-24-40-33)44(35(45)47)26-10-12-30(13-11-26)49-29-8-4-3-5-9-29/h3-5,8-13,19,24,27-28H,6-7,14-18,21-23H2,1-2H3,(H2,38,39,40)/t27-/m1/s1
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n/an/a 3.70n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174756
PNG
(US9688676, 44 (R)-4-(4-acetylpiperazin-1-yl)-2-(3-...)
Show SMILES CC(=O)N1CCN(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r,w:12.12|
Show InChI InChI=1S/C36H40N8O4/c1-25(45)40-18-20-42(21-19-40)36(2,3)22-26(23-37)34(46)41-17-7-8-28(24-41)43-31-15-16-39-33(38)32(31)44(35(43)47)27-11-13-30(14-12-27)48-29-9-5-4-6-10-29/h4-6,9-16,22,28H,7-8,17-21,24H2,1-3H3,(H2,38,39)/t28-/m1/s1
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n/an/a 3.30n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174763
PNG
(US9688676, 51 (R)-2-(3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1c2ccnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O)C(=O)N1CCN(CC1)C1COC1 |r,w:3.2|
Show InChI InChI=1S/C38H42N8O5/c1-38(2,36(48)43-19-17-42(18-20-43)29-24-50-25-29)21-26(22-39)35(47)44-16-6-7-28(23-44)45-32-14-15-41-34(40)33(32)46(37(45)49)27-10-12-31(13-11-27)51-30-8-4-3-5-9-30/h3-5,8-15,21,28-29H,6-7,16-20,23-25H2,1-2H3,(H2,40,41)/t28-/m1/s1
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n/an/a 24n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM174765
PNG
(US9688676, 53 2-((R)-3-(4-amino-2-oxo-3-(4-phenoxy...)
Show SMILES Nc1nccc2n([C@@H]3CCCN(C3)C(=O)C(=C\C3C4COCC34)\C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C32H30N6O4/c33-16-20(15-25-26-18-41-19-27(25)26)31(39)36-14-4-5-22(17-36)37-28-12-13-35-30(34)29(28)38(32(37)40)21-8-10-24(11-9-21)42-23-6-2-1-3-7-23/h1-3,6-13,15,22,25-27H,4-5,14,17-19H2,(H2,34,35)/b20-15+/t22-,25?,26?,27?/m1/s1
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n/an/a 4.20n/an/an/an/an/a25



PRINCIPIA BIOPHARMA INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...

US Patent US9688676 (2017)


BindingDB Entry DOI: 10.7270/Q2XD0ZVX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%