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Compile Data Set for Download or QSAR

Found 1168 hits with Last Name = 'jans' and Initial = 'cg'   
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
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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0.170n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for binding activity against [3H]ketanserin as radioligand for 5-hydroxytryptamine 2 receptor


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding activity against [3H]-WB- 4101 as radioligand for alpha-1 adrenergic receptor


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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164n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding activity against [3H]-haloperidol as radioligand for Dopamine receptor D2


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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4.42E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding activity against [3H]haloperidol as radioligand for Dopamine receptor D2


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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n/an/a 0.562n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for binding activity against [3H]ketanserin as radioligand for 5-hydroxytryptamine 2 receptor


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50025124
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)
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n/an/a 2.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor


J Med Chem 29: 1663-8 (1986)


Article DOI: 10.1021/jm00159a017
BindingDB Entry DOI: 10.7270/Q2RX9B3N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267903
PNG
(4-{8-amino-3-[(2R)-4-(ethoxyacetyl)morpholin-2-yl]...)
Show SMILES C[C@H](O)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H24F3N7O4/c1-14(37)25(39)35-10-11-40-18(13-35)23-34-20(21-22(30)32-8-9-36(21)23)15-2-4-16(5-3-15)24(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,14,18,37H,10-11,13H2,1H3,(H2,30,32)(H,31,33,38)/t14-,18+/m0/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267904
PNG
(4-(8-amino-3-{(2R)-4-[(2S)-2-hydroxypropanoyl]morp...)
Show SMILES C[C@@H](O)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H24F3N7O4/c1-14(37)25(39)35-10-11-40-18(13-35)23-34-20(21-22(30)32-8-9-36(21)23)15-2-4-16(5-3-15)24(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,14,18,37H,10-11,13H2,1H3,(H2,30,32)(H,31,33,38)/t14-,18-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267905
PNG
(4-(8-amino-3-{(2R)-4-[(2R)-2-hydroxypropanoyl]morp...)
Show SMILES COCC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H24F3N7O4/c1-39-14-20(37)35-10-11-40-18(13-35)24-34-21(22-23(30)32-8-9-36(22)24)15-2-4-16(5-3-15)25(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,18H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t18-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267906
PNG
(4-{8-amino-3-[(2R)-4-(methoxyacetyl)morpholin-2-yl...)
Show SMILES CCN1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C25H23ClF3N7O2/c1-2-35-9-10-38-17(13-35)23-34-20(21-22(30)32-12-18(26)36(21)23)14-3-5-15(6-4-14)24(37)33-19-11-16(7-8-31-19)25(27,28)29/h3-8,11-12,17H,2,9-10,13H2,1H3,(H2,30,32)(H,31,33,37)/t17-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267907
PNG
(4-{8-amino-5-chloro-3-[(2R)-4-ethylmorpholin-2-yl]...)
Show SMILES C[C@H](O)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C26H23ClF3N7O4/c1-13(38)25(40)36-8-9-41-17(12-36)23-35-20(21-22(31)33-11-18(27)37(21)23)14-2-4-15(5-3-14)24(39)34-19-10-16(6-7-32-19)26(28,29)30/h2-7,10-11,13,17,38H,8-9,12H2,1H3,(H2,31,33)(H,32,34,39)/t13-,17+/m0/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267908
PNG
(4-(8-amino-5-chloro-3-{(2R)-4-[(2S)-2-hydroxypropa...)
Show SMILES C[C@@H](O)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C26H23ClF3N7O4/c1-13(38)25(40)36-8-9-41-17(12-36)23-35-20(21-22(31)33-11-18(27)37(21)23)14-2-4-15(5-3-14)24(39)34-19-10-16(6-7-32-19)26(28,29)30/h2-7,10-11,13,17,38H,8-9,12H2,1H3,(H2,31,33)(H,32,34,39)/t13-,17-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267909
PNG
(4-(8-amino-5-chloro-3-{(2R)-4-[(2R)-2-hydroxypropa...)
Show SMILES Nc1ncc(Cl)n2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CCO1)C(=O)C1(O)CC1
Show InChI InChI=1S/C27H23ClF3N7O4/c28-18-12-34-22(32)21-20(36-23(38(18)21)17-13-37(9-10-42-17)25(40)26(41)6-7-26)14-1-3-15(4-2-14)24(39)35-19-11-16(5-8-33-19)27(29,30)31/h1-5,8,11-12,17,41H,6-7,9-10,13H2,(H2,32,34)(H,33,35,39)/t17-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267910
PNG
(4-(8-amino-5-chloro-3-{(2R)-4-[(1-hydroxycycloprop...)
Show SMILES Nc1ncc(Cl)n2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CC(F)(F)F)CCO1
Show InChI InChI=1S/C25H20ClF6N7O2/c26-17-10-35-21(33)20-19(37-22(39(17)20)16-11-38(7-8-41-16)12-24(27,28)29)13-1-3-14(4-2-13)23(40)36-18-9-15(5-6-34-18)25(30,31)32/h1-6,9-10,16H,7-8,11-12H2,(H2,33,35)(H,34,36,40)/t16-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267911
PNG
(4-{8-amino-5-chloro-3-[(2R)-4-(2,2,2-trifluoroethy...)
Show SMILES CC1(COC1)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C#N)n12
Show InChI InChI=1S/C29H25F3N8O4/c1-28(14-43-15-28)27(42)39-8-9-44-20(13-39)25-38-22(23-24(34)36-12-19(11-33)40(23)25)16-2-4-17(5-3-16)26(41)37-21-10-18(6-7-35-21)29(30,31)32/h2-7,10,12,20H,8-9,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t20-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267912
PNG
(4-(8-amino-5-cyano-3-{(2R)-4-[(3-methyloxetan-3-yl...)
Show SMILES COCC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C26H23ClF3N7O4/c1-40-13-20(38)36-8-9-41-17(12-36)24-35-21(22-23(31)33-11-18(27)37(22)24)14-2-4-15(5-3-14)25(39)34-19-10-16(6-7-32-19)26(28,29)30/h2-7,10-11,17H,8-9,12-13H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267913
PNG
(4-{8-amino-5-chloro-3-[(2R)-4-(methoxyacetyl)morph...)
Show SMILES COCCOCC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C28H27ClF3N7O5/c1-42-10-11-43-15-22(40)38-8-9-44-19(14-38)26-37-23(24-25(33)35-13-20(29)39(24)26)16-2-4-17(5-3-16)27(41)36-21-12-18(6-7-34-21)28(30,31)32/h2-7,12-13,19H,8-11,14-15H2,1H3,(H2,33,35)(H,34,36,41)/t19-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267915
PNG
(4-(8-amino-3-{(2S)-4-[(3-methyloxetan-3-yl)carbony...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CC#N)CCO1
Show InChI InChI=1S/C25H21F3N8O2/c26-25(27,28)17-5-7-31-19(13-17)33-24(37)16-3-1-15(2-4-16)20-21-22(30)32-8-10-36(21)23(34-20)18-14-35(9-6-29)11-12-38-18/h1-5,7-8,10,13,18H,9,11-12,14H2,(H2,30,32)(H,31,33,37)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267916
PNG
(4-{8-amino-3-[(2R)-4-(cyanomethyl)morpholin-2-yl]i...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CCC#N)CCO1
Show InChI InChI=1S/C26H23F3N8O2/c27-26(28,29)18-6-8-32-20(14-18)34-25(38)17-4-2-16(3-5-17)21-22-23(31)33-9-11-37(22)24(35-21)19-15-36(10-1-7-30)12-13-39-19/h2-6,8-9,11,14,19H,1,10,12-13,15H2,(H2,31,33)(H,32,34,38)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267917
PNG
(4-{8-amino-3-[(2R)-4-(2-cyanoethyl)morpholin-2-yl]...)
Show SMILES Nc1ncc(Cl)n2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CC#N)CCO1
Show InChI InChI=1S/C25H20ClF3N8O2/c26-18-12-33-22(31)21-20(35-23(37(18)21)17-13-36(8-6-30)9-10-39-17)14-1-3-15(4-2-14)24(38)34-19-11-16(5-7-32-19)25(27,28)29/h1-5,7,11-12,17H,8-10,13H2,(H2,31,33)(H,32,34,38)/t17-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267919
PNG
(4-{8-amino-3-[(2S)-4-ethylmorpholin-2-yl]imidazo[1...)
Show SMILES Nc1ncc(Cl)n2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CCO)CCO1
Show InChI InChI=1S/C25H23ClF3N7O3/c26-18-12-32-22(30)21-20(34-23(36(18)21)17-13-35(7-9-37)8-10-39-17)14-1-3-15(4-2-14)24(38)33-19-11-16(5-6-31-19)25(27,28)29/h1-6,11-12,17,37H,7-10,13H2,(H2,30,32)(H,31,33,38)/t17-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267920
PNG
(4-{8-amino-5-chloro-3-[(2R)-4-(2-hydroxyethyl)morp...)
Show SMILES COCC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C)n12
Show InChI InChI=1S/C27H26F3N7O4/c1-15-12-33-24(31)23-22(35-25(37(15)23)19-13-36(9-10-41-19)21(38)14-40-2)16-3-5-17(6-4-16)26(39)34-20-11-18(7-8-32-20)27(28,29)30/h3-8,11-12,19H,9-10,13-14H2,1-2H3,(H2,31,33)(H,32,34,39)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267921
PNG
(4-{8-amino-3-[(2R)-4-(methoxyacetyl)morpholin-2-yl...)
Show SMILES CCOCC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C)n12
Show InChI InChI=1S/C28H28F3N7O4/c1-3-41-15-22(39)37-10-11-42-20(14-37)26-36-23(24-25(32)34-13-16(2)38(24)26)17-4-6-18(7-5-17)27(40)35-21-12-19(8-9-33-21)28(29,30)31/h4-9,12-13,20H,3,10-11,14-15H2,1-2H3,(H2,32,34)(H,33,35,40)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267922
PNG
(4-{8-amino-3-[(2R)-4-(ethoxyacetyl)morpholin-2-yl]...)
Show SMILES Cc1cnc(N)c2c(nc([C@H]3CN(CCO3)C(=O)C(F)F)n12)-c1ccc(cc1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C26H22F5N7O3/c1-13-11-34-22(32)20-19(36-23(38(13)20)17-12-37(8-9-41-17)25(40)21(27)28)14-2-4-15(5-3-14)24(39)35-18-10-16(6-7-33-18)26(29,30)31/h2-7,10-11,17,21H,8-9,12H2,1H3,(H2,32,34)(H,33,35,39)/t17-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267923
PNG
(4-{8-amino-3-[(2R)-4-(difluoroacetyl)morpholin-2-y...)
Show SMILES COCCN1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C)n12
Show InChI InChI=1S/C27H28F3N7O3/c1-16-14-33-24(31)23-22(35-25(37(16)23)20-15-36(9-11-39-2)10-12-40-20)17-3-5-18(6-4-17)26(38)34-21-13-19(7-8-32-21)27(28,29)30/h3-8,13-14,20H,9-12,15H2,1-2H3,(H2,31,33)(H,32,34,38)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267924
PNG
(4-{8-amino-3-[(2R)-4-(2-methoxyethyl)morpholin-2-y...)
Show SMILES Cc1cnc(N)c2c(nc([C@H]3CN(CCO)CCO3)n12)-c1ccc(cc1)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C26H26F3N7O3/c1-15-13-32-23(30)22-21(34-24(36(15)22)19-14-35(8-10-37)9-11-39-19)16-2-4-17(5-3-16)25(38)33-20-12-18(6-7-31-20)26(27,28)29/h2-7,12-13,19,37H,8-11,14H2,1H3,(H2,30,32)(H,31,33,38)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267925
PNG
(4-{8-amino-3-[(2R)-4-(2-hydroxyethyl)morpholin-2-y...)
Show SMILES CCOCCN1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C)n12
Show InChI InChI=1S/C28H30F3N7O3/c1-3-40-12-10-37-11-13-41-21(16-37)26-36-23(24-25(32)34-15-17(2)38(24)26)18-4-6-19(7-5-18)27(39)35-22-14-20(8-9-33-22)28(29,30)31/h4-9,14-15,21H,3,10-13,16H2,1-2H3,(H2,32,34)(H,33,35,39)/t21-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267926
PNG
(4-{8-amino-3-[(2R)-4-(2-ethoxyethyl)morpholin-2-yl...)
Show SMILES COCCN1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C26H25ClF3N7O3/c1-39-10-8-36-9-11-40-18(14-36)24-35-21(22-23(31)33-13-19(27)37(22)24)15-2-4-16(5-3-15)25(38)34-20-12-17(6-7-32-20)26(28,29)30/h2-7,12-13,18H,8-11,14H2,1H3,(H2,31,33)(H,32,34,38)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267927
PNG
(4-{8-amino-5-chloro-3-[(2R)-4-(2-methoxyethyl)morp...)
Show SMILES C[C@H](O)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C)n12
Show InChI InChI=1S/C27H26F3N7O4/c1-14-12-33-23(31)22-21(35-24(37(14)22)19-13-36(9-10-41-19)26(40)15(2)38)16-3-5-17(6-4-16)25(39)34-20-11-18(7-8-32-20)27(28,29)30/h3-8,11-12,15,19,38H,9-10,13H2,1-2H3,(H2,31,33)(H,32,34,39)/t15-,19+/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267928
PNG
(4-(8-amino-3-{(2R)-4-[(2S)-2-hydroxypropanoyl]morp...)
Show SMILES C[C@@H](O)C(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(C)n12
Show InChI InChI=1S/C27H26F3N7O4/c1-14-12-33-23(31)22-21(35-24(37(14)22)19-13-36(9-10-41-19)26(40)15(2)38)16-3-5-17(6-4-16)25(39)34-20-11-18(7-8-32-20)27(28,29)30/h3-8,11-12,15,19,38H,9-10,13H2,1-2H3,(H2,31,33)(H,32,34,39)/t15-,19-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267929
PNG
(4-(8-amino-3-{(2R)-4-[(2R)-2-hydroxypropanoyl]morp...)
Show SMILES CS(=O)(=O)CC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H24F3N7O5S/c1-42(39,40)14-20(37)35-10-11-41-18(13-35)24-34-21(22-23(30)32-8-9-36(22)24)15-2-4-16(5-3-15)25(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,18H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267930
PNG
(4-(8-amino-3-{(2R)-4-[(methylsulfonyl)acetyl] morp...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN[C@@H](CO)CO1
Show InChI InChI=1S/C24H22F3N7O3/c25-24(26,27)15-5-6-29-18(9-15)32-23(36)14-3-1-13(2-4-14)19-20-21(28)30-7-8-34(20)22(33-19)17-10-31-16(11-35)12-37-17/h1-9,16-17,31,35H,10-12H2,(H2,28,30)(H,29,32,36)/t16-,17+/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267932
PNG
(4-{8-amino-3-[(2S,5R)-5-(hydroxymethyl)morpholin-2...)
Show SMILES Cn1cc(CN2C[C@@H](OC[C@@H]2CO)c2nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c3c(N)nccn23)cn1
Show InChI InChI=1S/C29H28F3N9O3/c1-39-12-17(11-36-39)13-40-14-22(44-16-21(40)15-42)27-38-24(25-26(33)35-8-9-41(25)27)18-2-4-19(5-3-18)28(43)37-23-10-20(6-7-34-23)29(30,31)32/h2-12,21-22,42H,13-16H2,1H3,(H2,33,35)(H,34,37,43)/t21-,22+/m0/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267933
PNG
(4-(8-amino-3-{(2R,5S)-5-(hydroxymethyl)-4-[(1-meth...)
Show SMILES CCN1C[C@@H](OC[C@@H]1CO)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H26F3N7O3/c1-2-35-12-19(39-14-18(35)13-37)24-34-21(22-23(30)32-9-10-36(22)24)15-3-5-16(6-4-15)25(38)33-20-11-17(7-8-31-20)26(27,28)29/h3-11,18-19,37H,2,12-14H2,1H3,(H2,30,32)(H,31,33,38)/t18-,19+/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267934
PNG
(4-{8-amino-3-[(2R,5S)-4-ethyl-5-(hydroxymethyl)mor...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CN(CCO1)C1COC1
Show InChI InChI=1S/C26H24F3N7O3/c27-26(28,29)17-5-6-31-20(11-17)33-25(37)16-3-1-15(2-4-16)21-22-23(30)32-7-8-36(22)24(34-21)19-12-35(9-10-39-19)18-13-38-14-18/h1-8,11,18-19H,9-10,12-14H2,(H2,30,32)(H,31,33,37)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267935
PNG
(4-{8-amino-3-[(2R)-4-oxetan-3-ylmorpholin-2-yl]imi...)
Show SMILES COCC(=O)N1CCO[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H23F4N7O4/c1-40-13-20(38)36-8-9-41-18(12-36)24-35-21(22-23(31)33-6-7-37(22)24)16-3-2-14(10-17(16)27)25(39)34-19-11-15(4-5-32-19)26(28,29)30/h2-7,10-11,18H,8-9,12-13H2,1H3,(H2,31,33)(H,32,34,39)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246397
PNG
(US9446130, 7 | US9718828, Example, 552)
Show SMILES Cn1ncc2[C@@H](CCCc12)n1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C26H22F3N9O/c1-37-18-3-2-4-19(17(18)12-34-37)38-24-21(23(30)32-13-33-24)22(36-38)14-5-7-15(8-6-14)25(39)35-20-11-16(9-10-31-20)26(27,28)29/h5-13,19H,2-4H2,1H3,(H2,30,32,33)(H,31,35,39)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246398
PNG
(US9446130, 9 | US9718828, Example, 553)
Show SMILES Cn1ncc2[C@H](CCCc12)n1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C26H22F3N9O/c1-37-18-3-2-4-19(17(18)12-34-37)38-24-21(23(30)32-13-33-24)22(36-38)14-5-7-15(8-6-14)25(39)35-20-11-16(9-10-31-20)26(27,28)29/h5-13,19H,2-4H2,1H3,(H2,30,32,33)(H,31,35,39)/t19-/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246396
PNG
(US9446130, 6 | US9718828, Example, 555)
Show SMILES Nc1ncnc2n(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CCCc2[nH]ncc12
Show InChI InChI=1S/C25H20F3N9O/c26-25(27,28)15-8-9-30-19(10-15)34-24(38)14-6-4-13(5-7-14)21-20-22(29)31-12-32-23(20)37(36-21)18-3-1-2-17-16(18)11-33-35-17/h4-12,18H,1-3H2,(H,33,35)(H2,29,31,32)(H,30,34,38)/t18-/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267940
PNG
(4-{4-amino-1-[(4S)-4,5,6,7-tetrahydro-1H-indazol-4...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](NC1)C(F)(F)F
Show InChI InChI=1S/C24H20F6N8O/c25-23(26,27)14-7-8-32-17(9-14)36-22(39)13-3-1-12(2-4-13)19-18-20(31)34-11-35-21(18)38(37-19)15-5-6-16(33-10-15)24(28,29)30/h1-4,7-9,11,15-16,33H,5-6,10H2,(H2,31,34,35)(H,32,36,39)/t15-,16+/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246410
PNG
(US9446130, 10 | US9718828, Example, 558)
Show SMILES Cn1cc2[C@H](CCCc2n1)n1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C26H22F3N9O/c1-37-12-17-18(35-37)3-2-4-19(17)38-24-21(23(30)32-13-33-24)22(36-38)14-5-7-15(8-6-14)25(39)34-20-11-16(9-10-31-20)26(27,28)29/h5-13,19H,2-4H2,1H3,(H2,30,32,33)(H,31,34,39)/t19-/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246399
PNG
(US9446130, 11 | US9718828, Example, 559)
Show SMILES CCn1ncc2[C@@H](CCCc12)n1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C27H24F3N9O/c1-2-38-19-4-3-5-20(18(19)13-35-38)39-25-22(24(31)33-14-34-25)23(37-39)15-6-8-16(9-7-15)26(40)36-21-12-17(10-11-32-21)27(28,29)30/h6-14,20H,2-5H2,1H3,(H2,31,33,34)(H,32,36,40)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246401
PNG
(US9446130, 15 | US9718828, Example, 561)
Show SMILES Nc1ncnc2n(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCc2c1cnn2CCO
Show InChI InChI=1S/C27H24F3N9O2/c28-27(29,30)17-8-9-32-21(12-17)36-26(41)16-6-4-15(5-7-16)23-22-24(31)33-14-34-25(22)39(37-23)20-3-1-2-19-18(20)13-35-38(19)10-11-40/h4-9,12-14,20,40H,1-3,10-11H2,(H2,31,33,34)(H,32,36,41)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246413
PNG
(US9446130, 16 | US9718828, Example, 562)
Show SMILES Nc1ncnc2n(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCc2nn(CCO)cc12
Show InChI InChI=1S/C27H24F3N9O2/c28-27(29,30)17-8-9-32-21(12-17)35-26(41)16-6-4-15(5-7-16)23-22-24(31)33-14-34-25(22)39(37-23)20-3-1-2-19-18(20)13-38(36-19)10-11-40/h4-9,12-14,20,40H,1-3,10-11H2,(H2,31,33,34)(H,32,35,41)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246402
PNG
(US9446130, 17 | US9718828, Example, 563)
Show SMILES Nc1ncnc2n(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CCCc2c1cnn2CCO
Show InChI InChI=1S/C27H24F3N9O2/c28-27(29,30)17-8-9-32-21(12-17)36-26(41)16-6-4-15(5-7-16)23-22-24(31)33-14-34-25(22)39(37-23)20-3-1-2-19-18(20)13-35-38(19)10-11-40/h4-9,12-14,20,40H,1-3,10-11H2,(H2,31,33,34)(H,32,36,41)/t20-/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM246414
PNG
(US9446130, 18 | US9718828, Example, 564)
Show SMILES Nc1ncnc2n(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CCCc2nn(CCO)cc12
Show InChI InChI=1S/C27H24F3N9O2/c28-27(29,30)17-8-9-32-21(12-17)35-26(41)16-6-4-15(5-7-16)23-22-24(31)33-14-34-25(22)39(37-23)20-3-1-2-19-18(20)13-38(36-19)10-11-40/h4-9,12-14,20,40H,1-3,10-11H2,(H2,31,33,34)(H,32,35,41)/t20-/m0/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267959
PNG
(4-(8-amino-3-{(3R)-1-[(3-methyloxetan-3-yl)carbony...)
Show SMILES COCC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C27H25F4N7O3/c1-41-14-21(39)37-9-2-3-16(13-37)25-36-22(23-24(32)34-8-10-38(23)25)18-5-4-15(11-19(18)28)26(40)35-20-12-17(6-7-33-20)27(29,30)31/h4-8,10-12,16H,2-3,9,13-14H2,1H3,(H2,32,34)(H,33,35,40)/t16-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267960
PNG
(4-{8-amino-3-[(3R)-1-(methoxyacetyl)piperidin-3-yl...)
Show SMILES COCCC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C28H27F4N7O3/c1-42-12-7-22(40)38-10-2-3-17(15-38)26-37-23(24-25(33)35-9-11-39(24)26)19-5-4-16(13-20(19)29)27(41)36-21-14-18(6-8-34-21)28(30,31)32/h4-6,8-9,11,13-14,17H,2-3,7,10,12,15H2,1H3,(H2,33,35)(H,34,36,41)/t17-/m1/s1
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MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267829
PNG
(4-{8-amino-5-chloro-3-[(3R)-1-(hydroxyacetyl) pipe...)
Show SMILES COCC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12
Show InChI InChI=1S/C27H25ClF3N7O3/c1-41-14-21(39)37-10-2-3-17(13-37)25-36-22(23-24(32)34-12-19(28)38(23)25)15-4-6-16(7-5-15)26(40)35-20-11-18(8-9-33-20)27(29,30)31/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H2,32,34)(H,33,35,40)/t17-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.; MERCK SHARP & DOHME B.V.

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 US9718828 (2017)


Article DOI: 10.1021/jm950639r
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Ligand-Target Pair
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