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Compile Data Set for Download or QSAR

Found 472 hits with Last Name = 'guiadeen' and Initial = 'dg'   
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))
BDBM358907
PNG
((6R,8aS)-6-(8-amino-1- {4-[(1R)-1-(3- cyclopropylp...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(c1)C1CC1
Show InChI InChI=1/C31H33N5O2/c1-31(38,24-4-2-3-21(17-24)19-5-6-19)23-10-7-20(8-11-23)27-28-29(32)33-15-16-35(28)30(34-27)22-9-12-25-13-14-26(37)36(25)18-22/h2-4,7-8,10-11,15-17,19,22,25,38H,5-6,9,12-14,18H2,1H3,(H2,32,33)/t22-,25+,31-/s2
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n/an/a 0.0700n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359027
PNG
((6R,8aS)-6-[8-amino-1- (4-{1-[3-(2,2- difluorocycl...)
Show SMILES CC(O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(c1)C1CC1(F)F
Show InChI InChI=1/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)24-16-31(24,32)33)21-8-5-18(6-9-21)26-27-28(34)35-13-14-37(27)29(36-26)20-7-10-23-11-12-25(39)38(23)17-20/h2-6,8-9,13-15,20,23-24,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,24?,30?/s2
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n/an/a 0.0700n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359045
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-[3- (difluoromet...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC3(C)C)n2ccnc(N)c12)c1cccc(c1)C(F)F
Show InChI InChI=1/C31H33F2N5O2/c1-30(2)16-24(39)38-17-20(9-12-23(30)38)29-36-25(26-28(34)35-13-14-37(26)29)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)27(32)33/h4-8,10-11,13-15,20,23,27,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/s2
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n/an/a 0.100n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359027
PNG
((6R,8aS)-6-[8-amino-1- (4-{1-[3-(2,2- difluorocycl...)
Show SMILES CC(O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(c1)C1CC1(F)F
Show InChI InChI=1/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)24-16-31(24,32)33)21-8-5-18(6-9-21)26-27-28(34)35-13-14-37(27)29(36-26)20-7-10-23-11-12-25(39)38(23)17-20/h2-6,8-9,13-15,20,23-24,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,24?,30?/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358985
PNG
((6R,8aS)-6-(8-amino-5- chloro-1-{4-[(1R)-1-(3- cyc...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12)c1cccc(c1)C1CC1
Show InChI InChI=1/C31H32ClN5O2/c1-31(39,23-4-2-3-20(15-23)18-5-6-18)22-10-7-19(8-11-22)27-28-29(33)34-16-25(32)37(28)30(35-27)21-9-12-24-13-14-26(38)36(24)17-21/h2-4,7-8,10-11,15-16,18,21,24,39H,5-6,9,12-14,17H2,1H3,(H2,33,34)/t21-,24+,31-/s2
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n/an/a 0.120n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358952
PNG
((6R,8aS)-6-(8-amino-1- {4-[(1R)-1-(3- cyclobutylph...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(c1)C1CCC1
Show InChI InChI=1/C32H35N5O2/c1-32(39,25-7-3-6-22(18-25)20-4-2-5-20)24-11-8-21(9-12-24)28-29-30(33)34-16-17-36(29)31(35-28)23-10-13-26-14-15-27(38)37(26)19-23/h3,6-9,11-12,16-18,20,23,26,39H,2,4-5,10,13-15,19H2,1H3,(H2,33,34)/t23-,26+,32-/s2
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n/an/a 0.120n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288560
PNG
(4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
Show InChI InChI=1S/C28H25F3N6O3/c29-28(30,31)18-5-12-33-19(15-18)35-23(38)17-3-1-16(2-4-17)20-21-22(32)34-13-14-37(21)24(36-20)26-6-9-27(10-7-26,11-8-26)25(39)40/h1-5,12-15H,6-11H2,(H2,32,34)(H,39,40)(H,33,35,38)
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n/an/a 0.130n/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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359002
PNG
((6R,8aS)-6-[8-amino-5- chloro-1-(4-{(1R)-1-[3- (di...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12)c1cccc(c1)C(F)F
Show InChI InChI=1/C29H28ClF2N5O2/c1-29(39,20-4-2-3-17(13-20)26(31)32)19-8-5-16(6-9-19)24-25-27(33)34-14-22(30)37(25)28(35-24)18-7-10-21-11-12-23(38)36(21)15-18/h2-6,8-9,13-14,18,21,26,39H,7,10-12,15H2,1H3,(H2,33,34)/t18-,21+,29-/s2
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n/an/a 0.140n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358961
PNG
((6R,8aS)-6-(8-amino-1- (4-[(1R)-1-(3- ethylphenyl)...)
Show SMILES CCc1cccc(c1)[C@](C)(O)c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
Show InChI InChI=1/C30H33N5O2/c1-3-19-5-4-6-23(17-19)30(2,37)22-10-7-20(8-11-22)26-27-28(31)32-15-16-34(27)29(33-26)21-9-12-24-13-14-25(36)35(24)18-21/h4-8,10-11,15-17,21,24,37H,3,9,12-14,18H2,1-2H3,(H2,31,32)/t21-,24+,30-/s2
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n/an/a 0.150n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288562
PNG
(4-[8-amino-1-(2- fluoro-4-{[4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
Show InChI InChI=1S/C28H24F4N6O3/c29-18-13-15(23(39)36-19-14-16(3-10-34-19)28(30,31)32)1-2-17(18)20-21-22(33)35-11-12-38(21)24(37-20)26-4-7-27(8-5-26,9-6-26)25(40)41/h1-3,10-14H,4-9H2,(H2,33,35)(H,40,41)(H,34,36,39)
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n/an/a 0.160n/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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288442
PNG
((1S,3S)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC(C)[C@@]1(CC[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1/C28H27F3N6O3/c1-15(2)27(26(39)40)9-7-18(14-27)24-36-21(22-23(32)34-11-12-37(22)24)16-3-5-17(6-4-16)25(38)35-20-13-19(8-10-33-20)28(29,30)31/h3-6,8,10-13,15,18H,7,9,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27-/s2
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n/an/a 0.160n/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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359068
PNG
((6R,8aS)-6-[8-amino-1- (4-{1-[3- (difluoromethyl)p...)
Show SMILES CC(O)(c1cccc(c1)C(F)F)c1ccc(-c2nc([C@@H]3CC[C@@H]4N(C3)C(=O)CC4(C)C)n3ccnc(N)c23)c(F)c1
Show InChI InChI=1/C31H32F3N5O2/c1-30(2)15-24(40)39-16-18(7-10-23(30)39)29-37-25(26-28(35)36-11-12-38(26)29)21-9-8-20(14-22(21)32)31(3,41)19-6-4-5-17(13-19)27(33)34/h4-6,8-9,11-14,18,23,27,41H,7,10,15-16H2,1-3H3,(H2,35,36)/t18-,23+,31?/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288448
PNG
(US10087188, Example 55 | {(1R,3R)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC(O)=O)C1
Show InChI InChI=1/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17-/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358947
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-hydroxy-1- [3-(2...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(CC(F)(F)F)c1
Show InChI InChI=1/C30H30F3N5O2/c1-29(40,22-4-2-3-18(15-22)16-30(31,32)33)21-8-5-19(6-9-21)25-26-27(34)35-13-14-37(26)28(36-25)20-7-10-23-11-12-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,29-/s2
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n/an/a 0.170n/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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359057
PNG
((6'R,8a'S)-6'-[8-amino- 1-(4-{(1R)-1-[3- (difluoro...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC32CC2)n2ccnc(N)c12)c1cccc(c1)C(F)F
Show InChI InChI=1/C31H31F2N5O2/c1-30(40,22-4-2-3-19(15-22)27(32)33)21-8-5-18(6-9-21)25-26-28(34)35-13-14-37(26)29(36-25)20-7-10-23-31(11-12-31)16-24(39)38(23)17-20/h2-6,8-9,13-15,20,23,27,40H,7,10-12,16-17H2,1H3,(H2,34,35)/t20-,23+,30-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288528
PNG
((1R,3R)-3-[8-amino- 1-(2-fluoro-4-{[4- (trifluorom...)
Show SMILES C[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1/C27H24F4N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358989
PNG
((6R,8aS)-6-[8-amino-5- chloro-1-(4-{(1R)-1- hydrox...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12)c1cccc(CC(F)(F)F)c1
Show InChI InChI=1/C30H29ClF3N5O2/c1-29(41,21-4-2-3-17(13-21)14-30(32,33)34)20-8-5-18(6-9-20)25-26-27(35)36-15-23(31)39(26)28(37-25)19-7-10-22-11-12-24(40)38(22)16-19/h2-6,8-9,13,15,19,22,41H,7,10-12,14,16H2,1H3,(H2,35,36)/t19-,22+,29-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
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=1/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+/s2
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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)


Article DOI: 10.1021/jm9804681
BindingDB Entry DOI: 10.7270/Q25M67RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288447
PNG
(US10087188, Example 54 | {(1S,3R)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H](CC(O)=O)C1
Show InChI InChI=1/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17+/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
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=1/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+/s2
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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)


Article DOI: 10.1021/jm9804681
BindingDB Entry DOI: 10.7270/Q25M67RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358940
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-[3- (difluoromet...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(c1)C(F)F
Show InChI InChI=1/C29H29F2N5O2/c1-29(38,21-4-2-3-18(15-21)26(30)31)20-8-5-17(6-9-20)24-25-27(32)33-13-14-35(25)28(34-24)19-7-10-22-11-12-23(37)36(22)16-19/h2-6,8-9,13-15,19,22,26,38H,7,10-12,16H2,1H3,(H2,32,33)/t19-,22+,29-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288561
PNG
(4-(8-amino-1-{4-[(4- cyclopropylpyridin-2- yl)carb...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C3CC3)c12)C12CCC(CC1)(CC2)C(O)=O
Show InChI InChI=1S/C30H30N6O3/c31-25-24-23(19-3-5-20(6-4-19)26(37)34-22-17-21(7-14-32-22)18-1-2-18)35-27(36(24)16-15-33-25)29-8-11-30(12-9-29,13-10-29)28(38)39/h3-7,14-18H,1-2,8-13H2,(H2,31,33)(H,38,39)(H,32,34,37)
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359049
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-[3- (difluoromet...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CC(C)(C)C(=O)N3C2)n2ccnc(N)c12)c1cccc(c1)C(F)F
Show InChI InChI=1/C31H33F2N5O2/c1-30(2)16-23-12-9-20(17-38(23)29(30)39)28-36-24(25-27(34)35-13-14-37(25)28)18-7-10-21(11-8-18)31(3,40)22-6-4-5-19(15-22)26(32)33/h4-8,10-11,13-15,20,23,26,40H,9,12,16-17H2,1-3H3,(H2,34,35)/t20-,23+,31-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288463
PNG
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O
Show InChI InChI=1S/C28H18F4N6O3/c29-12-7-9(23(39)36-13-8-10(3-4-34-13)28(30,31)32)1-2-11(12)20-21-22(33)35-5-6-38(21)24(37-20)26-14-17-15(26)19-16(26)18(14)27(17,19)25(40)41/h1-8,14-19H,(H2,33,35)(H,40,41)(H,34,36,39)
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359012
PNG
((6R,8aS)-6-[8-amino-1- (4-{1-[3- (difluoromethoxy)...)
Show SMILES CC(O)(c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12)c1cccc(OC(F)F)c1
Show InChI InChI=1/C29H29F2N5O3/c1-29(38,20-3-2-4-22(15-20)39-28(30)31)19-8-5-17(6-9-19)24-25-26(32)33-13-14-35(25)27(34-24)18-7-10-21-11-12-23(37)36(21)16-18/h2-6,8-9,13-15,18,21,28,38H,7,10-12,16H2,1H3,(H2,32,33)/t18-,21+,29?/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358944
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-hydroxy-1-[3(1- ...)
Show SMILES CC(C)c1cccc(c1)[C@](C)(O)c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
Show InChI InChI=1/C31H35N5O2/c1-19(2)21-5-4-6-24(17-21)31(3,38)23-10-7-20(8-11-23)27-28-29(32)33-15-16-35(28)30(34-27)22-9-12-25-13-14-26(37)36(25)18-22/h4-8,10-11,15-17,19,22,25,38H,9,12-14,18H2,1-3H3,(H2,32,33)/t22-,25+,31-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358982
PNG
((4aS,7R)-7-[8-amino-1- (4-{(1R)-1-hydroxy-1-[3- (t...)
Show SMILES CN1CC[C@@H]2CC[C@H](CN2C1=O)c1nc(-c2ccc(cc2)[C@@](C)(O)c2cccc(c2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1/C30H31F3N6O2/c1-29(41,21-4-3-5-22(16-21)30(31,32)33)20-9-6-18(7-10-20)24-25-26(34)35-13-15-38(25)27(36-24)19-8-11-23-12-14-37(2)28(40)39(23)17-19/h3-7,9-10,13,15-16,19,23,41H,8,11-12,14,17H2,1-2H3,(H2,34,35)/t19-,23+,29-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359008
PNG
((6R,8aS)-6-[8-amino-5- chloro-1-(4-{(1R)-1-[3-(1,1...)
Show SMILES CC(F)(F)c1cccc(c1)[C@](C)(O)c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
Show InChI InChI=1/C30H30ClF2N5O2/c1-29(40,20-4-3-5-21(14-20)30(2,32)33)19-9-6-17(7-10-19)25-26-27(34)35-15-23(31)38(26)28(36-25)18-8-11-22-12-13-24(39)37(22)16-18/h3-7,9-10,14-15,18,22,40H,8,11-13,16H2,1-2H3,(H2,34,35)/t18-,22+,29-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
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=1/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+/s2
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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)


Article DOI: 10.1021/jm9804681
BindingDB Entry DOI: 10.7270/Q25M67RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288461
PNG
(5-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CCC2)C(O)=O
Show InChI InChI=1S/C29H27F3N6O3/c30-29(31,32)19-6-13-34-20(16-19)36-24(39)18-4-2-17(3-5-18)21-22-23(33)35-14-15-38(22)25(37-21)27-7-1-8-28(11-9-27,12-10-27)26(40)41/h2-6,13-16H,1,7-12H2,(H2,33,35)(H,40,41)(H,34,36,39)
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358915
PNG
((6R,8aS)-6-(8-amino-1- (4-[(1R)-1-hydroxy-1-(3- me...)
Show SMILES Cc1cccc(c1)[C@](C)(O)c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
Show InChI InChI=1/C29H31N5O2/c1-18-4-3-5-22(16-18)29(2,36)21-9-6-19(7-10-21)25-26-27(30)31-14-15-33(26)28(32-25)20-8-11-23-12-13-24(35)34(23)17-20/h3-7,9-10,14-16,20,23,36H,8,11-13,17H2,1-2H3,(H2,30,31)/t20-,23+,29-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288524
PNG
((1R,3R)-3-[8-amino- 1-(2-chloro-4-{[4- (trifluorom...)
Show SMILES C[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2Cl)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1/C27H24ClF3N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288508
PNG
((1S,3R)-3-[8-amino-1- (2-fluoro-6-methoxy- 4-{[4- ...)
Show SMILES COc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1/C29H28F4N6O4/c1-27(2)16(5-7-28(27,3)26(41)42)24-38-21(22-23(34)36-9-10-39(22)24)20-17(30)11-14(12-18(20)43-4)25(40)37-19-13-15(6-8-35-19)29(31,32)33/h6,8-13,16H,5,7H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t16-,28+/s2
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n/an/a 0.260n/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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288443
PNG
(US10087188, Example 50 | {(1R,3S)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](CC(O)=O)C1
Show InChI InChI=1/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17+/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288416
PNG
(US10087188, Example 21)
Show SMILES CC1(CCC(C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1/C27H25F3N6O3/c1-25(8-9-26(2,14-25)24(38)39)23-35-19(20-21(31)33-11-12-36(20)23)15-3-5-16(6-4-15)22(37)34-18-13-17(7-10-32-18)27(28,29)30/h3-7,10-13H,8-9,14H2,1-2H3,(H2,31,33)(H,38,39)(H,32,34,37)
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358909
PNG
((6R,8aS)-6-(8-amino-1- {4-[(1R)-1-(3-tert- bulylph...)
Show SMILES CC(C)(C)c1cccc(c1)[C@](C)(O)c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
Show InChI InChI=1/C32H37N5O2/c1-31(2,3)23-6-5-7-24(18-23)32(4,39)22-11-8-20(9-12-22)27-28-29(33)34-16-17-36(28)30(35-27)21-10-13-25-14-15-26(38)37(25)19-21/h5-9,11-12,16-18,21,25,39H,10,13-15,19H2,1-4H3,(H2,33,34)/t21-,25+,32-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359029
PNG
((6S,8aR)-6-[8-amino-1- (4-{(1R)-1-hydroxy-1-[3- (t...)
Show SMILES C[C@@](O)(c1ccc(cc1)-c1nc([C@H]2CC[C@H]3N(C2)C(=O)CC3(C)C)n2ccnc(N)c12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C31H32F3N5O2/c1-29(2)16-24(40)39-17-19(9-12-23(29)39)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(15-21)31(32,33)34/h4-8,10-11,13-15,19,23,41H,9,12,16-17H2,1-3H3,(H2,35,36)/t19-,23+,30+/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288549
PNG
((1R,3S)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@]1(CCC[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1/C27H25F3N6O3/c1-26(25(38)39)9-2-3-17(14-26)23-35-20(21-22(31)33-11-12-36(21)23)15-4-6-16(7-5-15)24(37)34-19-13-18(8-10-32-19)27(28,29)30/h4-8,10-13,17H,2-3,9,14H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)/t17-,26+/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358966
PNG
((6R,8aS)-6-(8-amino-1- {4-[(1R)-1-(3- cyclopropylp...)
Show SMILES COc1cc(ccc1[C@](C)(O)c1cccc(c1)C1CC1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
Show InChI InChI=1/C32H35N5O3/c1-32(39,23-5-3-4-20(16-23)19-6-7-19)25-12-9-21(17-26(25)40-2)28-29-30(33)34-14-15-36(29)31(35-28)22-8-10-24-11-13-27(38)37(24)18-22/h3-5,9,12,14-17,19,22,24,39H,6-8,10-11,13,18H2,1-2H3,(H2,33,34)/t22-,24+,32-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288563
PNG
(4-[8-amino-1-(2- methoxy-4-{[4- (trifluoromethyl) ...)
Show SMILES COc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N6O4/c1-42-19-14-16(24(39)36-20-15-17(4-11-34-20)29(30,31)32)2-3-18(19)21-22-23(33)35-12-13-38(22)25(37-21)27-5-8-28(9-6-27,10-7-27)26(40)41/h2-4,11-15H,5-10H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39)
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288444
PNG
(US10087188, Example 51 | {(1S,3S)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@H](CC(O)=O)C1
Show InChI InChI=1/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17-/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359000
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-[3-(1,1- difluor...)
Show SMILES CC(F)(F)c1cccc(c1)[C@](C)(O)c1ccc(cc1)-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
Show InChI InChI=1/C30H31F2N5O2/c1-29(39,21-4-3-5-22(16-21)30(2,31)32)20-9-6-18(7-10-20)25-26-27(33)34-14-15-36(26)28(35-25)19-8-11-23-12-13-24(38)37(23)17-19/h3-7,9-10,14-16,19,23,39H,8,11-13,17H2,1-2H3,(H2,33,34)/t19-,23+,29-/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359060
PNG
((6R,8aS)-6-(8-amino-1- (4-{1-[3- (difluoromethyl)p...)
Show SMILES CC(O)(c1cccc(c1)C(F)F)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)c(F)c1
Show InChI InChI=1/C29H28F3N5O2/c1-29(39,18-4-2-3-16(13-18)26(31)32)19-6-9-21(22(30)14-19)24-25-27(33)34-11-12-36(25)28(35-24)17-5-7-20-8-10-23(38)37(20)15-17/h2-4,6,9,11-14,17,20,26,39H,5,7-8,10,15H2,1H3,(H2,33,34)/t17-,20+,29?/s2
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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 US10214546 (2019)


Article DOI: 10.1016/j.bmcl.2007.08.004
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=1/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-/s2
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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)


Article DOI: 10.1021/jm9804681
BindingDB Entry DOI: 10.7270/Q25M67RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288529
PNG
((1R,3R)-3-[8-amino- 1-(4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1/C28H27F3N6O3/c1-26(9-3-10-27(2,15-26)25(39)40)24-36-20(21-22(32)34-12-13-37(21)24)16-4-6-17(7-5-16)23(38)35-19-14-18(8-11-33-19)28(29,30)31/h4-8,11-14H,3,9-10,15H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t26-,27-/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288564
PNG
(4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N6O4/c1-2-43-20-15-17(25(40)37-21-16-18(5-12-35-21)30(31,32)33)3-4-19(20)22-23-24(34)36-13-14-39(23)26(38-22)28-6-9-29(10-7-28,11-8-28)27(41)42/h3-5,12-16H,2,6-11H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40)
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288518
PNG
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O
Show InChI InChI=1/C26H21F3N6O3/c27-26(28,29)15-5-6-31-18(11-15)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-7-8-35(21)23(34-20)14-9-16-17(10-14)19(16)25(37)38/h1-8,11,14,16-17,19H,9-10H2,(H2,30,32)(H,37,38)(H,31,33,36)/t14-,16-,17+,19+
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288567
PNG
(US10087188, Example 175)
Show SMILES C[C@H]1CO[C@H](CN1C(=O)C12CC(C1)(C2)C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1/C31H28F3N7O5/c1-16-12-46-20(11-41(16)27(43)29-13-30(14-29,15-29)28(44)45)25-39-22(23-24(35)37-8-9-40(23)25)17-2-4-18(5-3-17)26(42)38-21-10-19(6-7-36-21)31(32,33)34/h2-10,16,20H,11-15H2,1H3,(H2,35,37)(H,44,45)(H,36,38,42)/t16-,20+,29?,30?/s2
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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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288514
PNG
((1S,3R)-3-(8-amino-1- {4-[(4- cyclopropylpyridin-2...)
Show SMILES CCOc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C1CC1
Show InChI InChI=1/C32H35FN6O4/c1-5-43-22-15-19(29(40)37-23-16-18(9-11-35-23)17-6-7-17)14-21(33)24(22)25-26-27(34)36-12-13-39(26)28(38-25)20-8-10-32(4,30(41)42)31(20,2)3/h9,11-17,20H,5-8,10H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t20-,32+/s2
PDB
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PC cid
PC sid
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US Patent
n/an/a 0.370n/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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288462
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC1(C)[C@@H](CC[C@]1(C)C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1/C28H27F3N6O3/c1-26(2)18(8-10-27(26,3)25(39)40)23-36-20(21-22(32)34-12-13-37(21)23)15-4-6-16(7-5-15)24(38)35-19-14-17(9-11-33-19)28(29,30)31/h4-7,9,11-14,18H,8,10H2,1-3H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27+/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.370n/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 US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
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