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Compile Data Set for Download or QSAR

Found 22 hits of ki data for polymerid = 1846   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206362
PNG
(US9260415, 113)
Show SMILES CN(CCOc1cccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(c2CO)-n2ncc3c4CCCCc4sc3c2=O)n1)C(=O)C=C
Show InChI InChI=1S/C34H33FN6O5S/c1-4-31(43)39(2)12-13-46-30-11-7-10-29(38-30)37-26-14-20(18-40(3)33(26)44)23-15-21(35)16-27(25(23)19-42)41-34(45)32-24(17-36-41)22-8-5-6-9-28(22)47-32/h4,7,10-11,14-18,42H,1,5-6,8-9,12-13,19H2,2-3H3,(H,37,38)
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US Patent
0.146n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206354
PNG
(US9260415, 105)
Show SMILES Cn1cc(cc(Nc2cccc(NCCNC(=O)C=C)n2)c1=O)-c1cc(F)cc(c1CO)-n1ncc2c3CCCCc3sc2c1=O
Show InChI InChI=1S/C33H32FN7O4S/c1-3-30(43)36-12-11-35-28-9-6-10-29(39-28)38-25-13-19(17-40(2)32(25)44)22-14-20(34)15-26(24(22)18-42)41-33(45)31-23(16-37-41)21-7-4-5-8-27(21)46-31/h3,6,9-10,13-17,42H,1,4-5,7-8,11-12,18H2,2H3,(H,36,43)(H2,35,38,39)
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0.248n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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PubMed
0.25n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206355
PNG
(US9260415, 106)
Show SMILES CC#CC(=O)NCCOc1cccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(c2CO)-n2ncc3c4CCCCc4sc3c2=O)n1
Show InChI InChI=1S/C34H31FN6O5S/c1-3-7-30(43)36-12-13-46-31-11-6-10-29(39-31)38-26-14-20(18-40(2)33(26)44)23-15-21(35)16-27(25(23)19-42)41-34(45)32-24(17-37-41)22-8-4-5-9-28(22)47-32/h6,10-11,14-18,42H,4-5,8-9,12-13,19H2,1-2H3,(H,36,43)(H,38,39)
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0.306n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206360
PNG
(US9260415, 111)
Show SMILES CN(CCNC(=O)C=C)c1cccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(c2CO)-n2ncc3c4CCCCc4sc3c2=O)n1
Show InChI InChI=1S/C34H34FN7O4S/c1-4-31(44)36-12-13-40(2)30-11-7-10-29(39-30)38-26-14-20(18-41(3)33(26)45)23-15-21(35)16-27(25(23)19-43)42-34(46)32-24(17-37-42)22-8-5-6-9-28(22)47-32/h4,7,10-11,14-18,43H,1,5-6,8-9,12-13,19H2,2-3H3,(H,36,44)(H,38,39)
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0.494n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206366
PNG
(US9260415, 117)
Show SMILES Cn1cc(cc(Nc2cccc(OCCNC(=O)C(=C)C#N)n2)c1=O)-c1cc(F)cc(c1CO)-n1ncc2c3CCCCc3sc2c1=O
Show InChI InChI=1S/C34H30FN7O5S/c1-19(15-36)32(44)37-10-11-47-30-9-5-8-29(40-30)39-26-12-20(17-41(2)33(26)45)23-13-21(35)14-27(25(23)18-43)42-34(46)31-24(16-38-42)22-6-3-4-7-28(22)48-31/h5,8-9,12-14,16-17,43H,1,3-4,6-7,10-11,18H2,2H3,(H,37,44)(H,39,40)
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0.576n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206356
PNG
(US9260415, 107)
Show SMILES C[C@@H](COc1cccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)n1)NC(=O)C=C
Show InChI InChI=1/C35H39N7O5/c1-6-30(44)37-21(2)20-47-31-9-7-8-29(39-31)38-26-14-23(18-40(5)33(26)45)24-10-11-36-32(25(24)19-43)42-13-12-41-27(34(42)46)15-22-16-35(3,4)17-28(22)41/h6-11,14-15,18,21,43H,1,12-13,16-17,19-20H2,2-5H3,(H,37,44)(H,38,39)/t21-/s2
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0.612n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206359
PNG
(US9260415, 110)
Show SMILES CN(CCNC(=O)C=C)c1cccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)n1
Show InChI InChI=1S/C35H40N8O4/c1-6-31(45)36-12-13-40(4)30-9-7-8-29(39-30)38-26-16-23(20-41(5)33(26)46)24-10-11-37-32(25(24)21-44)43-15-14-42-27(34(43)47)17-22-18-35(2,3)19-28(22)42/h6-11,16-17,20,44H,1,12-15,18-19,21H2,2-5H3,(H,36,45)(H,38,39)
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0.683n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206350
PNG
(US9260415, 101)
Show SMILES Cn1cc(cc(Nc2cccc(OCCNC(=O)C=C)n2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C34H37N7O5/c1-5-29(43)35-11-14-46-30-8-6-7-28(38-30)37-25-15-22(19-39(4)32(25)44)23-9-10-36-31(24(23)20-42)41-13-12-40-26(33(41)45)16-21-17-34(2,3)18-27(21)40/h5-10,15-16,19,42H,1,11-14,17-18,20H2,2-4H3,(H,35,43)(H,37,38)
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0.792n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206351
PNG
(US9260415, 102)
Show SMILES Cn1cc(cc(Nc2ccnc(n2)N2CCC(C2)C(=O)NCC#N)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1/C35H38N10O4/c1-35(2)16-22-15-27-33(49)45(13-12-44(27)28(22)17-35)30-25(20-46)24(4-8-37-30)23-14-26(32(48)42(3)18-23)40-29-5-9-39-34(41-29)43-11-6-21(19-43)31(47)38-10-7-36/h4-5,8-9,14-15,18,21,46H,6,10-13,16-17,19-20H2,1-3H3,(H,38,47)(H,39,40,41)
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0.864n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206363
PNG
(US9260415, 114)
Show SMILES Cn1cc(cc(Nc2cccc(n2)N2CCC[C@@H](C2)NC(=O)C=C)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1/C37H42N8O4/c1-5-33(47)39-25-8-7-13-43(21-25)32-10-6-9-31(41-32)40-28-16-24(20-42(4)35(28)48)26-11-12-38-34(27(26)22-46)45-15-14-44-29(36(45)49)17-23-18-37(2,3)19-30(23)44/h5-6,9-12,16-17,20,25,46H,1,7-8,13-15,18-19,21-22H2,2-4H3,(H,39,47)(H,40,41)/t25-/s2
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0.888n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206353
PNG
(US9260415, 104)
Show SMILES Cn1cc(cc(Nc2cccc(OCCNC(=O)C=C)n2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C
Show InChI InChI=1S/C34H34FN7O5/c1-6-28(44)36-12-13-47-29-9-7-8-27(40-29)39-26-15-21(18-41(5)32(26)45)23-10-11-37-31(24(23)19-43)42-33(46)30-20(17-38-42)14-22(16-25(30)35)34(2,3)4/h6-11,14-18,43H,1,12-13,19H2,2-5H3,(H,36,44)(H,39,40)
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0.915n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206367
PNG
(US9260415, 118)
Show SMILES Cn1cc(cc(Nc2cccc(OCCNC(=O)C(=C)C#N)n2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C35H36N8O5/c1-21(18-36)32(45)38-10-13-48-30-7-5-6-29(40-30)39-26-14-23(19-41(4)33(26)46)24-8-9-37-31(25(24)20-44)43-12-11-42-27(34(43)47)15-22-16-35(2,3)17-28(22)42/h5-9,14-15,19,44H,1,10-13,16-17,20H2,2-4H3,(H,38,45)(H,39,40)
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1.70n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206361
PNG
(US9260415, 112)
Show SMILES CN(CCOc1cccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)n1)C(=O)C=C
Show InChI InChI=1S/C35H39N7O5/c1-6-31(44)39(4)14-15-47-30-9-7-8-29(38-30)37-26-16-23(20-40(5)33(26)45)24-10-11-36-32(25(24)21-43)42-13-12-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6-11,16-17,20,43H,1,12-15,18-19,21H2,2-5H3,(H,37,38)
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1.75n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206364
PNG
(US9260415, 115)
Show SMILES Cn1cc(cc(Nc2cccc(n2)N2CCC[C@@H](C2)NC(=O)C=C)c1=O)-c1cc(F)cc(c1CO)-n1ncc2c3CCCCc3sc2c1=O
Show InChI InChI=1/C36H36FN7O4S/c1-3-33(46)39-23-8-7-13-43(19-23)32-12-6-11-31(41-32)40-28-14-21(18-42(2)35(28)47)25-15-22(37)16-29(27(25)20-45)44-36(48)34-26(17-38-44)24-9-4-5-10-30(24)49-34/h3,6,11-12,14-18,23,45H,1,4-5,7-10,13,19-20H2,2H3,(H,39,46)(H,40,41)/t23-/s2
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2.16n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206365
PNG
(US9260415, 116)
Show SMILES CC#CC(=O)NCCOc1cccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)n1
Show InChI InChI=1S/C35H37N7O5/c1-5-7-30(44)36-12-15-47-31-9-6-8-29(39-31)38-26-16-23(20-40(4)33(26)45)24-10-11-37-32(25(24)21-43)42-14-13-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6,8-11,16-17,20,43H,12-15,18-19,21H2,1-4H3,(H,36,44)(H,38,39)
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2.37n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206357
PNG
(US9260415, 108)
Show SMILES C[C@@H](COc1cccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(c2CO)-n2ncc3c4CCCCc4sc3c2=O)n1)NC(=O)C=C
Show InChI InChI=1/C34H33FN6O5S/c1-4-30(43)37-19(2)18-46-31-11-7-10-29(39-31)38-26-12-20(16-40(3)33(26)44)23-13-21(35)14-27(25(23)17-42)41-34(45)32-24(15-36-41)22-8-5-6-9-28(22)47-32/h4,7,10-16,19,42H,1,5-6,8-9,17-18H2,2-3H3,(H,37,43)(H,38,39)/t19-/s2
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2.57n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM206358
PNG
(US9260415, 109)
Show SMILES Cn1cc(cc(Nc2cccc(NCCNC(=O)C=C)n2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C34H38N8O4/c1-5-30(44)36-12-11-35-28-7-6-8-29(39-28)38-25-15-22(19-40(4)32(25)45)23-9-10-37-31(24(23)20-43)42-14-13-41-26(33(42)46)16-21-17-34(2,3)18-27(21)41/h5-10,15-16,19,43H,1,11-14,17-18,20H2,2-4H3,(H,36,44)(H2,35,38,39)
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US Patent
4.33n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
A generalized procedure for a standard biochemical Btk, Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus B...


US Patent US9260415 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM209866
PNG
(PF-06651600)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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62.3n/an/an/an/an/an/an/an/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50245904
PNG
(CHEMBL459044 | N-(2,6-dimethylphenyl)-4-(2-ethoxyp...)
Show SMILES CCOc1ccccc1Oc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C31H34N6O3/c1-4-39-26-10-5-6-11-27(26)40-30-25(29(38)35-28-21(2)8-7-9-22(28)3)20-33-31(36-30)34-23-12-14-24(15-13-23)37-18-16-32-17-19-37/h5-15,20,32H,4,16-19H2,1-3H3,(H,35,38)(H,33,34,36)
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78n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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125n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50341519
PNG
((S)-3-(4-(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl...)
Show SMILES CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1
Show InChI InChI=1S/C26H31N7O2/c1-27-24-16-28-15-23(30-24)19-13-22(26(35)29-14-19)31-25(34)18-6-8-20(9-7-18)33-12-4-5-21(33)17-32-10-2-3-11-32/h6-9,13-16,21H,2-5,10-12,17H2,1H3,(H,27,30)(H,29,35)(H,31,34)/t21-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BTK


J Med Chem 54: 2341-50 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)