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Patent code US10040805

Compile Data Set for Download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM278940
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxohexahydro[1...)
Show SMILES C[C@]1(CC[C@H]2COC(=O)N2C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C2CC2)c2c(N)nccn12
Show InChI InChI=1S/C29H28FN7O3/c1-29(8-6-19-14-40-28(39)37(19)15-29)27-35-23(24-25(31)33-10-11-36(24)27)20-5-4-18(12-21(20)30)26(38)34-22-13-17(7-9-32-22)16-2-3-16/h4-5,7,9-13,16,19H,2-3,6,8,14-15H2,1H3,(H2,31,33)(H,32,34,38)/t19-,29+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278947
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxooctahydroin...)
Show SMILES C[C@]1(CC[C@H]2COC(=O)N2C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C27H24F3N7O3/c1-26(8-6-18-13-40-25(39)37(18)14-26)24-35-20(21-22(31)33-10-11-36(21)24)15-2-4-16(5-3-15)23(38)34-19-12-17(7-9-32-19)27(28,29)30/h2-5,7,9-12,18H,6,8,13-14H2,1H3,(H2,31,33)(H,32,34,38)/t18-,26+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278939
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxohexahydro[1...)
Show SMILES C[C@]1(CC[C@H]2COC(=O)N2C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C27H23F4N7O3/c1-26(6-4-16-12-41-25(40)38(16)13-26)24-36-20(21-22(32)34-8-9-37(21)24)17-3-2-14(10-18(17)28)23(39)35-19-11-15(5-7-33-19)27(29,30)31/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,32,34)(H,33,35,39)/t16-,26+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278949
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxooctahydroin...)
Show SMILES COc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2CCC(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N7O3/c1-28(9-7-18-4-6-22(40)39(18)15-28)27-37-23(24-25(33)35-11-12-38(24)27)19-5-3-16(13-20(19)42-2)26(41)36-21-14-17(8-10-34-21)29(30,31)32/h3,5,8,10-14,18H,4,6-7,9,15H2,1-2H3,(H2,33,35)(H,34,36,41)/t18-,28-/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278944
PNG
(4-{8-amino-3- [(7R,9aS)-7-methyl-2- (1-methylethyl...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2CN(CC(=O)N2C1)C(C)C)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C33H37F3N8O3/c1-5-47-24-14-20(30(46)40-25-15-21(9-11-38-25)33(34,35)36)6-7-23(24)27-28-29(37)39-12-13-43(28)31(41-27)32(4)10-8-22-16-42(19(2)3)17-26(45)44(22)18-32/h6-7,9,11-15,19,22H,5,8,10,16-18H2,1-4H3,(H2,37,39)(H,38,40,46)/t22-,32+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278948
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxooctahydroin...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2CCC(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C30H30F3N7O3/c1-3-43-21-14-17(27(42)37-22-15-18(9-11-35-22)30(31,32)33)4-6-20(21)24-25-26(34)36-12-13-39(25)28(38-24)29(2)10-8-19-5-7-23(41)40(19)16-29/h4,6,9,11-15,19H,3,5,7-8,10,16H2,1-2H3,(H2,34,36)(H,35,37,42)/t19-,29-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278937
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxohexahydro[1...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2COC(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N7O4/c1-3-42-20-12-16(25(40)36-21-13-17(7-9-34-21)29(30,31)32)4-5-19(20)22-23-24(33)35-10-11-38(23)26(37-22)28(2)8-6-18-14-43-27(41)39(18)15-28/h4-5,7,9-13,18H,3,6,8,14-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t18-,28+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278941
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxohexahydro[1...)
Show SMILES CCOc1cc(cc(F)c1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2COC(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H27F4N7O4/c1-3-43-19-11-15(25(41)37-20-12-16(5-7-35-20)29(31,32)33)10-18(30)21(19)22-23-24(34)36-8-9-39(23)26(38-22)28(2)6-4-17-13-44-27(42)40(17)14-28/h5,7-12,17H,3-4,6,13-14H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,28+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278853
PNG
(4-{8-amino-3- [(6S,8aR)-6-methyl-3- oxohexahydro[1...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@H]2COC(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N7O4/c1-3-42-20-12-16(25(40)36-21-13-17(7-9-34-21)29(30,31)32)4-5-19(20)22-23-24(33)35-10-11-38(23)26(37-22)28(2)8-6-18-14-43-27(41)39(18)15-28/h4-5,7,9-13,18H,3,6,8,14-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t18-,28+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278933
PNG
(4-{8-amino-3- [(7S,9aR)-7-methyl-2- (1-methylethyl...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@H]2CN(CC(=O)N2C1)C(C)C)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C33H37F3N8O3/c1-5-47-24-14-20(30(46)40-25-15-21(9-11-38-25)33(34,35)36)6-7-23(24)27-28-29(37)39-12-13-43(28)31(41-27)32(4)10-8-22-16-42(19(2)3)17-26(45)44(22)18-32/h6-7,9,11-15,19,22H,5,8,10,16-18H2,1-4H3,(H2,37,39)(H,38,40,46)/t22-,32+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278938
PNG
(4-{8-amino-3- [(6R,8aS)-6-methyl-3- oxohexahydro[1...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2COC(=O)N2C1)C(=O)Nc1cc(n(C)n1)C(F)(F)F
Show InChI InChI=1S/C28H29F3N8O4/c1-4-42-18-11-15(24(40)34-20-12-19(28(29,30)31)37(3)36-20)5-6-17(18)21-22-23(32)33-9-10-38(22)25(35-21)27(2)8-7-16-13-43-26(41)39(16)14-27/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3,(H2,32,33)(H,34,36,40)/t16-,27+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278945
PNG
(4-{8-amino-3- [(7R,9aS)-7-methyl-2- (1-methylethyl...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2CN(CC(=O)N2C1)C(C)C)C(=O)Nc1cc(n(C)n1)C(F)(F)F
Show InChI InChI=1S/C32H38F3N9O3/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46)/t20-,31+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278934
PNG
(4-{8-amino-3- [(7S,9aR)-7-methyl-2- (1-methylethyl...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@H]2CN(CC(=O)N2C1)C(C)C)C(=O)Nc1cc(n(C)n1)C(F)(F)F
Show InChI InChI=1S/C32H38F3N9O3/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46)/t20-,31+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278932
PNG
(4-{8-amino-3- [(6S,8aR)-6-methyl-3- oxohexahydro[1...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@H]2COC(=O)N2C1)C(=O)Nc1cc(n(C)n1)C(F)(F)F
Show InChI InChI=1S/C28H29F3N8O4/c1-4-42-18-11-15(24(40)34-20-12-19(28(29,30)31)37(3)36-20)5-6-17(18)21-22-23(32)33-9-10-38(22)25(35-21)27(2)8-7-16-13-43-26(41)39(16)14-27/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3,(H2,32,33)(H,34,36,40)/t16-,27+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278946
PNG
(4-{8-amino-3- [(7R,9aS)-7-methyl-2- (1-methylethyl...)
Show SMILES CCOc1cc(C(=O)Nc2cc(n(C)n2)C(F)(F)F)c(Cl)cc1-c1nc(n2ccnc(N)c12)[C@]1(C)CC[C@H]2CN(CC(=O)N2C1)C(C)C
Show InChI InChI=1S/C32H37ClF3N9O3/c1-6-48-22-12-19(29(47)39-24-13-23(32(34,35)36)42(5)41-24)21(33)11-20(22)26-27-28(37)38-9-10-44(27)30(40-26)31(4)8-7-18-14-43(17(2)3)15-25(46)45(18)16-31/h9-13,17-18H,6-8,14-16H2,1-5H3,(H2,37,38)(H,39,41,47)/t18-,31+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278942
PNG
(4-[8-amino-3-(2,7- dimethyl-1- oxooctahydro-1H- py...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C1(C)CCC2CCN(C)C(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N8O3/c1-4-45-22-15-18(27(43)38-23-16-19(8-11-36-23)31(32,33)34)5-6-21(22)24-25-26(35)37-12-14-41(25)28(39-24)30(2)10-7-20-9-13-40(3)29(44)42(20)17-30/h5-6,8,11-12,14-16,20H,4,7,9-10,13,17H2,1-3H3,(H2,35,37)(H,36,38,43)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278935
PNG
(4-[8-amino-3-(2,7- diethyl-1- oxooctahydro-1H- pyr...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C1(CC)CCC2CCN(CC)C(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C33H37F3N8O3/c1-4-32(12-9-22-11-15-42(5-2)31(46)44(22)19-32)30-41-26(27-28(37)39-14-16-43(27)30)23-8-7-20(17-24(23)47-6-3)29(45)40-25-18-21(10-13-38-25)33(34,35)36/h7-8,10,13-14,16-18,22H,4-6,9,11-12,15,19H2,1-3H3,(H2,37,39)(H,38,40,45)
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n/an/a 215n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278942
PNG
(4-[8-amino-3-(2,7- dimethyl-1- oxooctahydro-1H- py...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C1(C)CCC2CCN(C)C(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N8O3/c1-4-45-22-15-18(27(43)38-23-16-19(8-11-36-23)31(32,33)34)5-6-21(22)24-25-26(35)37-12-14-41(25)28(39-24)30(2)10-7-20-9-13-40(3)29(44)42(20)17-30/h5-6,8,11-12,14-16,20H,4,7,9-10,13,17H2,1-3H3,(H2,35,37)(H,36,38,43)
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n/an/a 411n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

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


(Homo sapiens (human))
BDBM278935
PNG
(4-[8-amino-3-(2,7- diethyl-1- oxooctahydro-1H- pyr...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C1(CC)CCC2CCN(CC)C(=O)N2C1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C33H37F3N8O3/c1-4-32(12-9-22-11-15-42(5-2)31(46)44(22)19-32)30-41-26(27-28(37)39-14-16-43(27)30)23-8-7-20(17-24(23)47-6-3)29(45)40-25-18-21(10-13-38-25)33(34,35)36/h7-8,10,13-14,16-18,22H,4-6,9,11-12,15,19H2,1-3H3,(H2,37,39)(H,38,40,45)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US10040805 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%