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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50044978   
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))
BDBM50039982
PNG
(CHEMBL3358345)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C36H40FN7O3/c1-6-42-12-14-43(15-13-42)26-10-11-32(38-20-26)40-30-17-24(21-41(5)34(30)46)27-8-7-9-31(28(27)22-45)44-35(47)33-23(19-39-44)16-25(18-29(33)37)36(2,3)4/h7-11,16-21,45H,6,12-15,22H2,1-5H3,(H,38,40)
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039983
PNG
(CHEMBL3358346)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C35H38FN7O3/c1-35(2,3)24-15-22-18-38-43(34(46)32(22)28(36)17-24)30-8-6-7-26(27(30)21-44)23-16-29(33(45)41(5)20-23)39-31-10-9-25(19-37-31)42-13-11-40(4)12-14-42/h6-10,15-20,44H,11-14,21H2,1-5H3,(H,37,39)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039978
PNG
(CHEMBL3352876)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039981
PNG
(CHEMBL3358344)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C36H41N7O3/c1-6-41-14-16-42(17-15-41)27-11-13-33(37-21-27)39-31-19-25(22-40(5)35(31)46)28-8-7-9-32(30(28)23-44)43-34(45)29-12-10-26(36(2,3)4)18-24(29)20-38-43/h7-13,18-22,44H,6,14-17,23H2,1-5H3,(H,37,39)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039971
PNG
(CHEMBL3358339)
Show SMILES CN(C)c1cc(F)c2c(ccn(-c3cccc(c3CO)-c3cc(Nc4ccc(cn4)C(=O)N4CCOCC4)c(=O)n(C)c3)c2=O)c1
Show InChI InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)
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n/an/a 40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039974
PNG
(CHEMBL3358341)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4cc(cc(F)c4C3=O)C(C)(C)C#N)c2CO)nc1
Show InChI InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039972
PNG
(CHEMBL3358340)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4cc(ccc4C3=O)C(C)(C)C#N)c2CO)nc1
Show InChI InChI=1S/C36H39N7O3/c1-36(2,23-37)26-8-10-29-24(18-26)12-13-43(34(29)45)32-7-5-6-28(30(32)22-44)25-19-31(35(46)41(4)21-25)39-33-11-9-27(20-38-33)42-16-14-40(3)15-17-42/h5-11,18-21,44H,12-17,22H2,1-4H3,(H,38,39)
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n/an/a 60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039963
PNG
(CHEMBL3358336)
Show SMILES CN(C)c1ccc2C(=O)N(CCc2c1)c1cccc(-c2cc(Nc3ccc(cn3)N3CCOCC3)c(=O)n(C)c2)c1CO
Show InChI InChI=1S/C33H36N6O4/c1-36(2)24-7-9-27-22(17-24)11-12-39(32(27)41)30-6-4-5-26(28(30)21-40)23-18-29(33(42)37(3)20-23)35-31-10-8-25(19-34-31)38-13-15-43-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35)
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n/an/a 190n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039964
PNG
(CHEMBL3358337)
Show SMILES CN(C)c1ccc2C(=O)N(CCc2c1)c1cc(F)cc(c1CO)-c1cc(Nc2ccc(cn2)N2CCOCC2)c(=O)n(C)c1
Show InChI InChI=1S/C33H35FN6O4/c1-37(2)24-4-6-26-21(14-24)8-9-40(32(26)42)30-17-23(34)16-27(28(30)20-41)22-15-29(33(43)38(3)19-22)36-31-7-5-25(18-35-31)39-10-12-44-13-11-39/h4-7,14-19,41H,8-13,20H2,1-3H3,(H,35,36)
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n/an/a 200n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039965
PNG
(CHEMBL3358338)
Show SMILES CN(C)c1ccc2c(ccn(-c3cccc(-c4cc(Nc5ccc(cn5)C(=O)N5CCOCC5)c(=O)n(C)c4)c3CO)c2=O)c1
Show InChI InChI=1S/C34H34N6O5/c1-37(2)25-8-9-27-22(17-25)11-12-40(33(27)43)30-6-4-5-26(28(30)21-41)24-18-29(34(44)38(3)20-24)36-31-10-7-23(19-35-31)32(42)39-13-15-45-16-14-39/h4-12,17-20,41H,13-16,21H2,1-3H3,(H,35,36)
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n/an/a 280n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039980
PNG
(CHEMBL3358343)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(Cl)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C35H35ClN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
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n/an/a 400n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039976
PNG
(CHEMBL3358342)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(ccc3c2=O)C2CC2)nc1
Show InChI InChI=1S/C36H38N6O3/c1-3-40-15-17-41(18-16-40)28-10-12-34(37-21-28)38-32-20-27(22-39(2)36(32)45)29-5-4-6-33(31(29)23-43)42-14-13-26-19-25(24-7-8-24)9-11-30(26)35(42)44/h4-6,9-14,19-22,24,43H,3,7-8,15-18,23H2,1-2H3,(H,37,38)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039961
PNG
(CHEMBL3358334)
Show SMILES CCNC(=O)Nc1cc(cn(C)c1=O)-c1cccc(N2CCc3cc(ccc3C2=O)N(C)C)c1CO
Show InChI InChI=1S/C27H31N5O4/c1-5-28-27(36)29-23-14-18(15-31(4)26(23)35)20-7-6-8-24(22(20)16-33)32-12-11-17-13-19(30(2)3)9-10-21(17)25(32)34/h6-10,13-15,33H,5,11-12,16H2,1-4H3,(H2,28,29,36)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039962
PNG
(CHEMBL3358335)
Show SMILES CNC(=O)Nc1cc(cn(C)c1=O)-c1ccc(F)c(N2CCc3cc(ccc3C2=O)N(C)C)c1CO
Show InChI InChI=1S/C26H28FN5O4/c1-28-26(36)29-22-12-16(13-31(4)25(22)35)18-7-8-21(27)23(20(18)14-33)32-10-9-15-11-17(30(2)3)5-6-19(15)24(32)34/h5-8,11-13,33H,9-10,14H2,1-4H3,(H2,28,29,36)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair