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Compile Data Set for Download or QSAR

Found 275 hits with Last Name = 'lubach' and Initial = 'jw'   
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))
BDBM50244490
PNG
(CHEMBL4102992)
Show SMILES C[C@H]1CN(CCN1C)c1ccc(Nc2cc(cn(C)c2=O)-c2cc(F)cc(N3CCn4c5CCCCc5cc4C3=O)c2CO)nc1 |r|
Show InChI InChI=1S/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-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |c:2,t:4|
Show InChI InChI=1S/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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |c:2,t:4|
Show InChI InChI=1S/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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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+/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(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, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay


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


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |c:2,t:4|
Show InChI InChI=1S/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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |c:2,t:4|
Show InChI InChI=1S/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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |c:2,t:4|
Show InChI InChI=1S/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
BindingDB Entry DOI: 10.7270/Q2H134F7
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 |c:2,t:4|
Show InChI InChI=1S/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
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244498
PNG
(CHEMBL4101904)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CC2)C2COC2)c1=O)-c1cncc(N2CCn3c4CCCCc4cc3C2=O)c1CO
Show InChI InChI=1S/C35H40N8O4/c1-39-19-24(14-29(34(39)45)38-33-7-6-25(16-37-33)40-8-10-41(11-9-40)26-21-47-22-26)27-17-36-18-32(28(27)20-44)43-13-12-42-30-5-3-2-4-23(30)15-31(42)35(43)46/h6-7,14-19,26,44H,2-5,8-13,20-22H2,1H3,(H,37,38)
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6.30n/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
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50244465
PNG
(CHEMBL4075253)
Show SMILES Cn1cc(cc(Nc2ccc(cn2)N2CCN(CC2)C2COC2)c1=O)-c1nccc(N2CCn3c4CCCCc4cc3C2=O)c1CO
Show InChI InChI=1S/C35H40N8O4/c1-39-19-24(16-28(34(39)45)38-32-7-6-25(18-37-32)40-10-12-41(13-11-40)26-21-47-22-26)33-27(20-44)30(8-9-36-33)43-15-14-42-29-5-3-2-4-23(29)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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6.90n/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
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM111938
PNG
(US8618107, 104)
Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CCCCc4sc3C2=O)c1CO
Show InChI InChI=1S/C28H27N5O3S/c1-32-14-17(13-22(27(32)35)31-25-9-11-29-16-30-25)18-6-4-7-23(21(18)15-34)33-12-10-20-19-5-2-3-8-24(19)37-26(20)28(33)36/h4,6-7,9,11,13-14,16,34H,2-3,5,8,10,12,15H2,1H3,(H,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50134365
PNG
(CHEMBL3745935)
Show SMILES CN1CCn2nc(Nc3cc(n[nH]c3=O)-c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3F)cc2C1
Show InChI InChI=1S/C26H21F2N7O2S/c1-34-8-9-35-15(13-34)11-22(33-35)29-19-12-18(31-32-25(19)36)16-6-7-17(27)24(23(16)28)30-26(37)21-10-14-4-2-3-5-20(14)38-21/h2-7,10-12H,8-9,13H2,1H3,(H,30,37)(H,32,36)(H,29,31,33)
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Lanthascreen assay


Bioorg Med Chem Lett 26: 575-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.076
BindingDB Entry DOI: 10.7270/Q2222WMH
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human isolated primary B cells assessed as inhibition of anti-IgM-induced cell proliferation by [3H]thymidine incorporation assa...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human mononuclear cell-derived monocytes assessed as inhibition of FCgammaR3 activation-induced TNFalpha production by ELISA


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human isolated primary B cells assessed as inhibition of CD40L-induced cell proliferation by [3H]thymidine incorporation assay


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50543391
PNG
(CHEMBL4638277)
Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r|
Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay


ACS Med Chem Lett 11: 1588-1597 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00249
BindingDB Entry DOI: 10.7270/Q23J3HJK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50543390
PNG
(CHEMBL4643319)
Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r|
Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay


ACS Med Chem Lett 11: 1588-1597 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00249
BindingDB Entry DOI: 10.7270/Q23J3HJK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(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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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50254236
PNG
(CHEMBL4090189)
Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO
Show InChI InChI=1S/C29H30N6O3/c1-29(2)13-18-12-24-28(38)35(10-9-34(24)25(18)14-29)23-6-4-5-20(21(23)16-36)19-11-22(27(37)33(3)15-19)32-26-7-8-30-17-31-26/h4-8,11-12,15,17,36H,9-10,13-14,16H2,1-3H3,(H,30,31,32)
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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
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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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50543377
PNG
(CHEMBL4644207)
Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO |r|
Show InChI InChI=1S/C28H30FN5O4/c1-28(2)11-15-9-22-27(38)34(7-6-33(22)23(15)12-28)24-19(14-35)17(4-5-30-24)16-8-21(26(37)32(3)13-16)31-25(36)18-10-20(18)29/h4-5,8-9,13,18,20,35H,6-7,10-12,14H2,1-3H3,(H,31,36)/t18-,20+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay


ACS Med Chem Lett 11: 1588-1597 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00249
BindingDB Entry DOI: 10.7270/Q23J3HJK
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay


ACS Med Chem Lett 11: 1588-1597 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00249
BindingDB Entry DOI: 10.7270/Q23J3HJK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50543383
PNG
(CHEMBL4634904)
Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r|
Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay


ACS Med Chem Lett 11: 1588-1597 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00249
BindingDB Entry DOI: 10.7270/Q23J3HJK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50254277
PNG
(CHEMBL4067714)
Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2Cc3cc(sc3C2=O)C(C)(C)C)c1CO
Show InChI InChI=1S/C27H27N5O3S/c1-27(2,3)22-11-17-13-32(26(35)24(17)36-22)21-7-5-6-18(19(21)14-33)16-10-20(25(34)31(4)12-16)30-23-8-9-28-15-29-23/h5-12,15,33H,13-14H2,1-4H3,(H,28,29,30)
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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50134320
PNG
(CHEMBL3746293)
Show SMILES CN1CCn2nc(Nc3cc(n[nH]c3=O)-c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3C)cc2C1
Show InChI InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Lanthascreen assay


Bioorg Med Chem Lett 26: 575-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.076
BindingDB Entry DOI: 10.7270/Q2222WMH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50134377
PNG
(CHEMBL3745934)
Show SMILES CN1CCN(C)C(=O)C1c1ccc(Nc2nc(cn(C)c2=O)-c2ccc(F)c(NC(=O)c3cc4CCCCc4s3)c2F)cc1
Show InChI InChI=1S/C32H32F2N6O3S/c1-38-14-15-39(2)31(42)28(38)18-8-10-20(11-9-18)35-29-32(43)40(3)17-23(36-29)21-12-13-22(33)27(26(21)34)37-30(41)25-16-19-6-4-5-7-24(19)44-25/h8-13,16-17,28H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,41)
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Lanthascreen assay


Bioorg Med Chem Lett 26: 575-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.076
BindingDB Entry DOI: 10.7270/Q2222WMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50134377
PNG
(CHEMBL3745934)
Show SMILES CN1CCN(C)C(=O)C1c1ccc(Nc2nc(cn(C)c2=O)-c2ccc(F)c(NC(=O)c3cc4CCCCc4s3)c2F)cc1
Show InChI InChI=1S/C32H32F2N6O3S/c1-38-14-15-39(2)31(42)28(38)18-8-10-20(11-9-18)35-29-32(43)40(3)17-23(36-29)21-12-13-22(33)27(26(21)34)37-30(41)25-16-19-6-4-5-7-24(19)44-25/h8-13,16-17,28H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,41)
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Lanthascreen assay


Bioorg Med Chem Lett 26: 575-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.076
BindingDB Entry DOI: 10.7270/Q2222WMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50254268
PNG
(CHEMBL4077625)
Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2Cc3cc(ccc3C2=O)C(C)(C)C)c1CO
Show InChI InChI=1S/C29H29N5O3/c1-29(2,3)20-8-9-22-18(12-20)15-34(27(22)36)25-7-5-6-21(23(25)16-35)19-13-24(28(37)33(4)14-19)32-26-10-11-30-17-31-26/h5-14,17,35H,15-16H2,1-4H3,(H,30,31,32)
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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50254270
PNG
(CHEMBL4080943)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4c5CC(C)(C)Cc5sc4C3=O)c2CO)nc1
Show InChI InChI=1S/C35H40N6O3S/c1-35(2)17-26-25-10-11-41(34(44)32(25)45-30(26)18-35)29-7-5-6-24(27(29)21-42)22-16-28(33(43)39(4)20-22)37-31-9-8-23(19-36-31)40-14-12-38(3)13-15-40/h5-9,16,19-20,42H,10-15,17-18,21H2,1-4H3,(H,36,37)
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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States.

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)


Article DOI: 10.1021/acsmedchemlett.7b00103
BindingDB Entry DOI: 10.7270/Q24M96ZH
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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of anti-IgM-induced BTK phosphorylation at Y233 in human primary B cells


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50543382
PNG
(CHEMBL4648439)
Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r|
Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay


ACS Med Chem Lett 11: 1588-1597 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00249
BindingDB Entry DOI: 10.7270/Q23J3HJK
More data for this
Ligand-Target Pair
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