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Compile Data Set for Download or QSAR

Found 10680 hits Enz. Inhib. hit(s) with Target = 'TEC family kinase'   
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))
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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0.146n/an/an/an/an/an/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
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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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)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244490
PNG
(CHEMBL4102992)
Show SMILES C[C@H]1CN(CCN1C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1/C35H40FN7O3/c1-22-19-41(11-10-39(22)2)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/s2
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0.320n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM111951
PNG
(US8618107, 197)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C34H38FN7O3/c1-38-9-11-40(12-10-38)25-7-8-32(36-19-25)37-28-15-23(20-39(2)33(28)44)26-17-24(35)18-30(27(26)21-43)42-14-13-41-29-6-4-3-5-22(29)16-31(41)34(42)45/h7-8,15-20,43H,3-6,9-14,21H2,1-2H3,(H,36,37)
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0.350n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244489
PNG
(CHEMBL4095379)
Show SMILES C[C@@H]1CN(C)CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/s2
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0.370n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244491
PNG
(CHEMBL4092794)
Show SMILES C[C@@H]1CN(CCN1C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1/C35H40FN7O3/c1-22-19-41(11-10-39(22)2)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/s2
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0.430n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244488
PNG
(CHEMBL4069790)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)C2CN(C2)C2COC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C35H39N7O4/c1-35(2)12-22-11-29-34(45)42(9-8-41(29)30(22)13-35)32-27(18-43)26(6-7-36-32)23-10-28(33(44)39(3)15-23)38-31-5-4-21(14-37-31)24-16-40(17-24)25-19-46-20-25/h4-7,10-11,14-15,24-25,43H,8-9,12-13,16-20H2,1-3H3,(H,37,38)
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0.430n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244494
PNG
(CHEMBL4090117)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CC2)C2CCOCC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C38H46N8O4/c1-38(2)20-25-19-32-37(49)46(15-14-45(32)33(25)21-38)35-30(24-47)29(6-9-39-35)26-18-31(36(48)42(3)23-26)41-34-5-4-28(22-40-34)44-12-10-43(11-13-44)27-7-16-50-17-8-27/h4-6,9,18-19,22-23,27,47H,7-8,10-17,20-21,24H2,1-3H3,(H,40,41)
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0.450n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
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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0.545n/an/an/an/an/an/a7.5n/a



Pfizer Inc



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)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244467
PNG
(CHEMBL4063638)
Show SMILES CC1C=C(C=C(Nc2ccc(cc2)N2CCN(CC2)C2COC2)C1=O)c1ccnc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO
Show InChI InChI=1/C38H43N5O4S/c1-23-16-24(17-32(34(23)45)40-25-4-6-26(7-5-25)41-12-14-42(15-13-41)27-21-47-22-27)28-8-10-39-36(31(28)20-44)43-11-9-29-30-18-38(2,3)19-33(30)48-35(29)37(43)46/h4-8,10,16-17,23,27,40,44H,9,11-15,18-22H2,1-3H3
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0.580n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244502
PNG
(CHEMBL4085043)
Show SMILES C[C@H]1CN(C)CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1
Show InChI InChI=1/C35H40FN7O3/c1-22-19-39(2)10-11-41(22)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/s2
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0.650n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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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US Patent
0.683n/an/an/an/an/an/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM111952
PNG
(US8618107, 210)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CC2)C2COC2)c1=O)-c1cc(F)cc(N2CCn3c4CCCCc4cc3C2=O)c1CO
Show InChI InChI=1S/C36H40FN7O4/c1-40-19-24(14-30(35(40)46)39-34-7-6-26(18-38-34)41-8-10-42(11-9-41)27-21-48-22-27)28-16-25(37)17-32(29(28)20-45)44-13-12-43-31-5-3-2-4-23(31)15-33(43)36(44)47/h6-7,14-19,27,45H,2-5,8-13,20-22H2,1H3,(H,38,39)
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0.690n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244493
PNG
(CHEMBL4070991)
Show SMILES C[C@H]1CN(CCN1c1cnc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)cn1)C1COC1
Show InChI InChI=1/C36H43N9O4/c1-22-17-42(25-20-49-21-25)7-8-43(22)32-16-38-31(15-39-32)40-28-11-24(18-41(4)34(28)47)26-5-6-37-33(27(26)19-46)45-10-9-44-29(35(45)48)12-23-13-36(2,3)14-30(23)44/h5-6,11-12,15-16,18,22,25,46H,7-10,13-14,17,19-21H2,1-4H3,(H,38,40)/t22-/s2
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244440
PNG
(CHEMBL4065122)
Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1
Show InChI InChI=1/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/s2
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0.910n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244492
PNG
(CHEMBL4087543)
Show SMILES CC[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1
Show InChI InChI=1/C38H46N8O4/c1-5-26-20-43(28-22-50-23-28)10-11-44(26)27-6-7-34(40-18-27)41-31-14-25(19-42(4)36(31)48)29-8-9-39-35(30(29)21-47)46-13-12-45-32(37(46)49)15-24-16-38(2,3)17-33(24)45/h6-9,14-15,18-19,26,28,47H,5,10-13,16-17,20-23H2,1-4H3,(H,40,41)/t26-/s2
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0.960n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244500
PNG
(CHEMBL4093188)
Show SMILES CC1C=C(C=C(Nc2ccc(cc2)N2CCN(CC2)C2COC2)C1=O)c1ccnc(N2Cc3cc(sc3C2=O)C(C)(C)C)c1CO
Show InChI InChI=1/C36H41N5O4S/c1-22-15-23(28-9-10-37-34(29(28)19-42)41-18-24-17-31(36(2,3)4)46-33(24)35(41)44)16-30(32(22)43)38-25-5-7-26(8-6-25)39-11-13-40(14-12-39)27-20-45-21-27/h5-10,15-17,22,27,38,42H,11-14,18-21H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244486
PNG
(CHEMBL4097832)
Show SMILES COCCCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C37H46N8O4/c1-37(2)20-25-19-31-36(48)45(16-15-44(31)32(25)21-37)34-29(24-46)28(8-9-38-34)26-18-30(35(47)41(3)23-26)40-33-7-6-27(22-39-33)43-13-11-42(12-14-43)10-5-17-49-4/h6-9,18-19,22-23,46H,5,10-17,20-21,24H2,1-4H3,(H,39,40)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244501
PNG
(CHEMBL4062634)
Show SMILES COCCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C36H44N8O4/c1-36(2)19-24-18-30-35(47)44(14-13-43(30)31(24)20-36)33-28(23-45)27(7-8-37-33)25-17-29(34(46)40(3)22-25)39-32-6-5-26(21-38-32)42-11-9-41(10-12-42)15-16-48-4/h5-8,17-18,21-22,45H,9-16,19-20,23H2,1-4H3,(H,38,39)
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244497
PNG
(CHEMBL4074792)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C1COC1)c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1
Show InChI InChI=1/C38H46N8O4/c1-23-18-46(28-21-50-22-28)24(2)17-45(23)27-6-7-34(40-16-27)41-31-12-26(19-42(5)36(31)48)29-8-9-39-35(30(29)20-47)44-11-10-43-32(37(44)49)13-25-14-38(3,4)15-33(25)43/h6-9,12-13,16,19,23-24,28,47H,10-11,14-15,17-18,20-22H2,1-5H3,(H,40,41)/t23-,24+/s2
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
TEC family kinase


(Homo sapiens (Human))
BDBM111939
PNG
(US8618107, 105)
Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO
Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells prein...


ACS Med Chem Lett 8: 608-613 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244495
PNG
(CHEMBL4066176)
Show SMILES C[C@@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1
Show InChI InChI=1/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/s2
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244499
PNG
(CHEMBL4086408)
Show SMILES CC1C=C(C=C(Nc2ccc(cc2)N2CCN(CC2)C2COC2)C1=O)c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1/C38H44N6O4/c1-24-16-25(17-32(35(24)46)40-27-4-6-28(7-5-27)41-10-12-42(13-11-41)29-22-48-23-29)30-8-9-39-36(31(30)21-45)44-15-14-43-33(37(44)47)18-26-19-38(2,3)20-34(26)43/h4-9,16-18,24,29,40,45H,10-15,19-23H2,1-3H3
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244484
PNG
(CHEMBL4060356)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C35H40N8O4/c1-22(45)40-9-11-41(12-10-40)25-5-6-31(37-19-25)38-28-15-24(20-39(4)33(28)46)26-7-8-36-32(27(26)21-44)43-14-13-42-29(34(43)47)16-23-17-35(2,3)18-30(23)42/h5-8,15-16,19-20,44H,9-14,17-18,21H2,1-4H3,(H,37,38)
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244483
PNG
(CHEMBL4082268)
Show SMILES Cn1cc(cc(Nc2cccc(n2)N2CCN(CC2)C2COC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C36H42N8O4/c1-36(2)17-23-16-29-35(47)44(14-13-43(29)30(23)18-36)33-27(20-45)26(7-8-37-33)24-15-28(34(46)40(3)19-24)38-31-5-4-6-32(39-31)42-11-9-41(10-12-42)25-21-48-22-25/h4-8,15-16,19,25,45H,9-14,17-18,20-22H2,1-3H3,(H,38,39)
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244464
PNG
(CHEMBL4085477)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CC2)C2COC2)c1=O)-c1ccnc(N2CCn3c4CCCCc4cc3C2=O)c1CO
Show InChI InChI=1S/C35H40N8O4/c1-39-19-24(16-29(34(39)45)38-32-7-6-25(18-37-32)40-10-12-41(13-11-40)26-21-47-22-26)27-8-9-36-33(28(27)20-44)43-15-14-42-30-5-3-2-4-23(30)17-31(42)35(43)46/h6-9,16-19,26,44H,2-5,10-15,20-22H2,1H3,(H,37,38)
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM400813
PNG
(QL-X-138 | US10000483, Compound II-6)
Show SMILES Cc1ccc(cc1NC(=O)C=C)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cn[nH]c1
Show InChI InChI=1S/C25H19N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h3-14H,1H2,2H3,(H,27,28)(H,29,31)
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2n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Irreversible inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as subst...


Eur J Med Chem 137: 545-557 (2017)

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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244469
PNG
(CHEMBL4090946)
Show SMILES CC1C=C(C=C(Nc2ccc(cc2)N2CCN(CC2)C2COC2)C1=O)c1ccnc(N2CCn3c4CCCCc4c(F)c3C2=O)c1CO
Show InChI InChI=1/C37H41FN6O4/c1-23-18-24(19-31(35(23)46)40-25-6-8-26(9-7-25)41-12-14-42(15-13-41)27-21-48-22-27)28-10-11-39-36(30(28)20-45)44-17-16-43-32-5-3-2-4-29(32)33(38)34(43)37(44)47/h6-11,18-19,23,27,40,45H,2-5,12-17,20-22H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM102620
PNG
(BMX-IN-1 | N-[5-[9-[4-(methanesulfonamido)phenyl]-...)
Show SMILES Cc1ccc(cc1NC(=O)C=C)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C29H24N4O4S/c1-4-27(34)31-26-16-23(12-5-18(26)2)33-28(35)14-9-21-17-30-25-13-8-20(15-24(25)29(21)33)19-6-10-22(11-7-19)32-38(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34)
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3.20n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Irreversible inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as subst...


Eur J Med Chem 137: 545-557 (2017)

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


(Homo sapiens (Human))
BDBM50244485
PNG
(CHEMBL4071754)
Show SMILES CC(=O)N1CC2(C1)CN(C2)c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1
Show InChI InChI=1S/C36H40N8O4/c1-22(46)41-18-36(19-41)20-42(21-36)25-5-6-31(38-15-25)39-28-11-24(16-40(4)33(28)47)26-7-8-37-32(27(26)17-45)44-10-9-43-29(34(44)48)12-23-13-35(2,3)14-30(23)43/h5-8,11-12,15-16,45H,9-10,13-14,17-21H2,1-4H3,(H,38,39)
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3.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244487
PNG
(CHEMBL4079803)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CCC(F)(F)F)CC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C36H41F3N8O3/c1-35(2)18-23-17-29-34(50)47(15-14-46(29)30(23)19-35)32-27(22-48)26(6-8-40-32)24-16-28(33(49)43(3)21-24)42-31-5-4-25(20-41-31)45-12-10-44(11-13-45)9-7-36(37,38)39/h4-6,8,16-17,20-21,48H,7,9-15,18-19,22H2,1-3H3,(H,41,42)
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4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244468
PNG
(CHEMBL4104307)
Show SMILES CC1C=C(C=C(Nc2ccc(cc2)N2CCN(CC2)C2COC2)C1=O)c1ccnc(c1CO)-n1ccn2c3CCCCc3cc2c1=O
Show InChI InChI=1/C37H40N6O4/c1-24-18-26(19-32(35(24)45)39-27-6-8-28(9-7-27)40-12-14-41(15-13-40)29-22-47-23-29)30-10-11-38-36(31(30)21-44)43-17-16-42-33-5-3-2-4-25(33)20-34(42)37(43)46/h6-11,16-20,24,29,39,44H,2-5,12-15,21-23H2,1H3
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4.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
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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4.33n/an/an/an/an/an/a7.5n/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)


BindingDB Entry DOI: 10.7270/Q2WH2NT7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,T...


Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245603
PNG
(CHEMBL4096207)
Show SMILES Cc1c(NC(=O)c2cc3CCCCc3s2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
Show InChI InChI=1S/C36H37N5O5S/c1-4-33(42)38-29-20-25(12-13-27(29)35(44)41-14-16-46-17-15-41)37-30-18-24(21-40(3)36(30)45)26-9-7-10-28(22(26)2)39-34(43)32-19-23-8-5-6-11-31(23)47-32/h4,7,9-10,12-13,18-21,37H,1,5-6,8,11,14-17H2,2-3H3,(H,38,42)(H,39,43)
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6n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,T...


Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244466
PNG
(CHEMBL4075845)
Show SMILES CC1C=C(C=C(Nc2ccc(cc2)N2CCN(CC2)C2COC2)C1=O)c1ccnc(N2CCc3c4CCCCc4sc3C2=O)c1CO
Show InChI InChI=1/C37H41N5O4S/c1-23-18-24(19-32(34(23)44)39-25-6-8-26(9-7-25)40-14-16-41(17-15-40)27-21-46-22-27)28-10-12-38-36(31(28)20-43)42-13-11-30-29-4-2-3-5-33(29)47-35(30)37(42)45/h6-10,12,18-19,23,27,39,43H,2-5,11,13-17,20-22H2,1H3
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6n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expresse...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
More data for this
Ligand-Target Pair
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