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Compile Data Set for Download or QSAR

Found 2827 hits with Last Name = 'watterson' and Initial = 'sh'   
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
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50123324
PNG
(7-Methoxy-6-oxazol-5-yl-2-phenyl-1H-quinolin-4-one...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccccc1
Show InChI InChI=1S/C19H14N2O3/c1-23-18-9-16-13(7-14(18)19-10-20-11-24-19)17(22)8-15(21-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against IMPDH II with respect to IMP and NAD


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281761
PNG
(4-(2-acryloyl-1,2,3,4- tetrahydroisoquinolin- 5-yl...)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3CN(CCc23)C(=O)C=C)c2c3cc(Cl)ccc3[nH]c12 |(.26,5.77,;-1.07,5,;-2.4,5.77,;-1.07,3.46,;.26,2.69,;.26,1.15,;1.6,.38,;-1.07,.38,;-1.07,-1.16,;-2.4,-1.92,;-2.4,-3.46,;-1.07,-4.23,;.26,-3.46,;1.6,-4.23,;2.93,-3.46,;2.93,-1.92,;1.6,-1.16,;.26,-1.92,;4.26,-4.23,;4.26,-5.77,;5.6,-3.46,;6.93,-4.23,;-2.4,1.15,;-3.87,.68,;-4.49,-.73,;-6.03,-.89,;-6.8,-2.22,;-6.93,.36,;-6.31,1.76,;-4.77,1.92,;-3.87,3.17,;-2.4,2.69,)|
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n/an/a 0n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281762
PNG
(4-(2-acryloyl-1,2,3,4- tetrahydroisoquinolin- 5-yl...)
Show SMILES NC(=O)c1cc(Cl)c(-c2cccc3CN(CCc23)C(=O)C=C)c2c3ccccc3[nH]c12 |(.26,5.77,;-1.07,5,;-2.4,5.77,;-1.07,3.46,;.26,2.69,;.26,1.15,;1.6,.38,;-1.07,.38,;-1.07,-1.16,;-2.4,-1.92,;-2.4,-3.46,;-1.07,-4.23,;.26,-3.46,;1.6,-4.23,;2.93,-3.46,;2.93,-1.92,;1.6,-1.16,;.26,-1.92,;4.26,-4.23,;4.26,-5.77,;5.6,-3.46,;6.93,-4.23,;-2.4,1.15,;-3.87,.68,;-4.49,-.73,;-6.03,-.89,;-6.93,.36,;-6.31,1.76,;-4.77,1.92,;-3.87,3.17,;-2.4,2.69,)|
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n/an/a 0n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281763
PNG
(9-(2-acryloyl-1,2,3,4- tetrahydroisoquinolin- 5-yl...)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3CN(CCc23)C(=O)C=C)c2c3cnccc3[nH]c12 |(.26,5.77,;-1.07,5,;-2.4,5.77,;-1.07,3.46,;.26,2.69,;.26,1.15,;1.6,.38,;-1.07,.38,;-1.07,-1.16,;-2.4,-1.92,;-2.4,-3.46,;-1.07,-4.23,;.26,-3.46,;1.6,-4.23,;2.93,-3.46,;2.93,-1.92,;1.6,-1.16,;.26,-1.92,;4.26,-4.23,;4.26,-5.77,;5.6,-3.46,;6.93,-4.23,;-2.4,1.15,;-3.87,.68,;-4.49,-.73,;-6.03,-.89,;-6.93,.36,;-6.31,1.76,;-4.77,1.92,;-3.87,3.17,;-2.4,2.69,)|
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n/an/a 0n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281764
PNG
(5-(2-acryloyl-1,2,3,4- tetrahydroisoquinolin- 5-yl...)
Show SMILES NC(=O)c1cc(Cl)c(-c2cccc3CN(CCc23)C(=O)C=C)c2c3CCCCc3[nH]c12 |(.26,5.77,;-1.07,5,;-2.4,5.77,;-1.07,3.46,;.26,2.69,;.26,1.15,;1.6,.38,;-1.07,.38,;-1.07,-1.16,;-2.4,-1.92,;-2.4,-3.46,;-1.07,-4.23,;.26,-3.46,;1.6,-4.23,;2.93,-3.46,;2.93,-1.92,;1.6,-1.16,;.26,-1.92,;4.26,-4.23,;4.26,-5.77,;5.6,-3.46,;6.93,-4.23,;-2.4,1.15,;-3.87,.68,;-4.49,-.73,;-6.03,-.89,;-6.93,.36,;-6.31,1.76,;-4.77,1.92,;-3.87,3.17,;-2.4,2.69,)|
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n/an/a 0.00100n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281758
PNG
(4-(2-acryloyl-1,2,3,4- tetrahydroisoquinolin- 5-yl...)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3CN(CCc23)C(=O)C=C)c2c3ccc(CCF)cc3[nH]c12 |(1.95,5.77,;.62,5,;-.72,5.77,;.62,3.46,;1.95,2.69,;1.95,1.15,;3.28,.38,;.62,.38,;.62,-1.16,;-.72,-1.92,;-.72,-3.46,;.62,-4.23,;1.95,-3.46,;3.28,-4.23,;4.62,-3.46,;4.62,-1.92,;3.28,-1.16,;1.95,-1.92,;5.95,-4.23,;5.95,-5.77,;7.28,-3.46,;8.62,-4.23,;-.72,1.15,;-2.18,.68,;-2.81,-.73,;-4.34,-.89,;-5.24,.36,;-6.73,-.04,;-7.13,-1.53,;-8.62,-1.93,;-4.62,1.76,;-3.09,1.92,;-2.18,3.17,;-.72,2.69,)|
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n/an/a 0.0290n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165511
PNG
(US9688629, 167 | US9688629, 168 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CC4CCN(C4C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C20H23FN4O2/c1-4-16(26)25-6-5-12-8-24(9-15(12)25)19-14(21)7-13(20(22)27)18-17(19)10(2)11(3)23-18/h4,7,12,15,23H,1,5-6,8-9H2,2-3H3,(H2,22,27)
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n/an/a 0.0400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165960
PNG
(US9688629, 204 | US9688629, 205 | US9688629, 206 |...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CCN(Cc34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.15,;-5.08,1.15,;-4.18,2.4,;-2.71,1.93,;-1.38,2.69,;-.05,1.93,;-.05,.38,;1.29,-.38,;-1.38,-.38,;-1.38,-1.93,;-2.71,-2.69,;-2.71,-4.23,;-1.38,-5,;-.05,-4.23,;1.29,-5,;2.62,-4.23,;2.62,-2.69,;1.29,-1.93,;-.05,-2.69,;3.96,-1.93,;3.96,-.38,;5.29,-2.69,;6.62,-1.93,;-2.71,.38,;-4.18,-.09,;-4.63,-1.42,;-1.38,4.23,;-.05,5,;-2.71,5,)|
Show InChI InChI=1S/C23H22FN3O2/c1-4-19(28)27-9-8-14-6-5-7-15(17(14)11-27)21-18(24)10-16(23(25)29)22-20(21)12(2)13(3)26-22/h4-7,10,26H,1,8-9,11H2,2-3H3,(H2,25,29)
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n/an/a 0.0400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165960
PNG
(US9688629, 204 | US9688629, 205 | US9688629, 206 |...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CCN(Cc34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.15,;-5.08,1.15,;-4.18,2.4,;-2.71,1.93,;-1.38,2.69,;-.05,1.93,;-.05,.38,;1.29,-.38,;-1.38,-.38,;-1.38,-1.93,;-2.71,-2.69,;-2.71,-4.23,;-1.38,-5,;-.05,-4.23,;1.29,-5,;2.62,-4.23,;2.62,-2.69,;1.29,-1.93,;-.05,-2.69,;3.96,-1.93,;3.96,-.38,;5.29,-2.69,;6.62,-1.93,;-2.71,.38,;-4.18,-.09,;-4.63,-1.42,;-1.38,4.23,;-.05,5,;-2.71,5,)|
Show InChI InChI=1S/C23H22FN3O2/c1-4-19(28)27-9-8-14-6-5-7-15(17(14)11-27)21-18(24)10-16(23(25)29)22-20(21)12(2)13(3)26-22/h4-7,10,26H,1,8-9,11H2,2-3H3,(H2,25,29)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM165511
PNG
(US9688629, 167 | US9688629, 168 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CC4CCN(C4C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C20H23FN4O2/c1-4-16(26)25-6-5-12-8-24(9-15(12)25)19-14(21)7-13(20(22)27)18-17(19)10(2)11(3)23-18/h4,7,12,15,23H,1,5-6,8-9H2,2-3H3,(H2,22,27)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM281750
PNG
(5-(2-Acryloyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-...)
Show SMILES CC(C)(O)[C@H]1CCc2c(C1)[nH]c1c(cc(F)c(-c3cccc4CN(CCc34)C(=O)C=C)c21)C(N)=O |r,wD:4.3,(-6.93,-1.58,;-6.93,-.04,;-8.42,-.44,;-8.02,1.05,;-5.44,.36,;-4.54,-.89,;-3.01,-.73,;-2.38,.68,;-3.29,1.92,;-4.82,1.76,;-2.38,3.17,;-.92,2.69,;.42,3.46,;1.75,2.69,;1.75,1.15,;3.08,.38,;.42,.38,;.42,-1.16,;-.92,-1.93,;-.92,-3.47,;.42,-4.24,;1.75,-3.47,;3.08,-4.24,;4.42,-3.47,;4.42,-1.93,;3.08,-1.16,;1.75,-1.93,;5.75,-4.24,;5.75,-5.78,;7.09,-3.47,;8.42,-4.24,;-.92,1.15,;.42,5,;1.75,5.78,;-.92,5.77,)|
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n/an/a 0.0450n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM166569
PNG
(US9688629, 217 | US9688629, 218 | US9688629, 219 |...)
Show SMILES Cc1[nH]c2c(cc(F)c(C3CCCN(C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C19H22FN3O2/c1-4-15(24)23-7-5-6-12(9-23)17-14(20)8-13(19(21)25)18-16(17)10(2)11(3)22-18/h4,8,12,22H,1,5-7,9H2,2-3H3,(H2,21,25)
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n/an/a 0.0500n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165458
PNG
(US9688629, 136 | US9802915, Example 136)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CCC[C@@H](C3)NC(=O)C#CC3CC3)c2c1C)C(N)=O |r|
Show InChI InChI=1/C22H25FN4O2/c1-12-13(2)25-20-16(22(24)29)10-17(23)21(19(12)20)27-9-3-4-15(11-27)26-18(28)8-7-14-5-6-14/h10,14-15,25H,3-6,9,11H2,1-2H3,(H2,24,29)(H,26,28)/t15-/s2
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM165458
PNG
(US9688629, 136 | US9802915, Example 136)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CCC[C@@H](C3)NC(=O)C#CC3CC3)c2c1C)C(N)=O |r|
Show InChI InChI=1/C22H25FN4O2/c1-12-13(2)25-20-16(22(24)29)10-17(23)21(19(12)20)27-9-3-4-15(11-27)26-18(28)8-7-14-5-6-14/h10,14-15,25H,3-6,9,11H2,1-2H3,(H2,24,29)(H,26,28)/t15-/s2
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n/an/a 0.0500n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM166569
PNG
(US9688629, 217 | US9688629, 218 | US9688629, 219 |...)
Show SMILES Cc1[nH]c2c(cc(F)c(C3CCCN(C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C19H22FN3O2/c1-4-15(24)23-7-5-6-12(9-23)17-14(20)8-13(19(21)25)18-16(17)10(2)11(3)22-18/h4,8,12,22H,1,5-7,9H2,2-3H3,(H2,21,25)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM165330
PNG
(US9688629, 126 | US9802915, Example 126)
Show SMILES CCC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
Show InChI InChI=1/C21H25FN4O2/c1-4-5-8-17(27)25-14-7-6-9-26(11-14)20-16(22)10-15(21(23)28)19-18(20)12(2)13(3)24-19/h10,14,24H,4,6-7,9,11H2,1-3H3,(H2,23,28)(H,25,27)/t14-/s2
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n/an/a 0.0600n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165334
PNG
(US9688629, 128 | US9802915, Example 128)
Show SMILES CCCC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
Show InChI InChI=1/C22H27FN4O2/c1-4-5-6-9-18(28)26-15-8-7-10-27(12-15)21-17(23)11-16(22(24)29)20-19(21)13(2)14(3)25-20/h11,15,25H,4-5,7-8,10,12H2,1-3H3,(H2,24,29)(H,26,28)/t15-/s2
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165334
PNG
(US9688629, 128 | US9802915, Example 128)
Show SMILES CCCC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
Show InChI InChI=1/C22H27FN4O2/c1-4-5-6-9-18(28)26-15-8-7-10-27(12-15)21-17(23)11-16(22(24)29)20-19(21)13(2)14(3)25-20/h11,15,25H,4-5,7-8,10,12H2,1-3H3,(H2,24,29)(H,26,28)/t15-/s2
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM165330
PNG
(US9688629, 126 | US9802915, Example 126)
Show SMILES CCC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
Show InChI InChI=1/C21H25FN4O2/c1-4-5-8-17(27)25-14-7-6-9-26(11-14)20-16(22)10-15(21(23)28)19-18(20)12(2)13(3)24-19/h10,14,24H,4,6-7,9,11H2,1-3H3,(H2,23,28)(H,25,27)/t14-/s2
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM281746
PNG
(4-(2-Acryloyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-...)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3CN(CCc23)C(=O)C=C)c2c3ccccc3[nH]c12 |(.26,5.78,;-1.07,5,;-2.4,5.77,;-1.07,3.46,;.26,2.69,;.26,1.15,;1.6,.38,;-1.07,.38,;-1.07,-1.16,;-2.4,-1.93,;-2.4,-3.47,;-1.07,-4.24,;.26,-3.47,;1.6,-4.24,;2.93,-3.47,;2.93,-1.93,;1.6,-1.16,;.26,-1.93,;4.26,-4.24,;4.26,-5.78,;5.6,-3.47,;6.93,-4.24,;-2.4,1.15,;-3.87,.68,;-4.49,-.73,;-6.03,-.89,;-6.93,.36,;-6.31,1.76,;-4.77,1.92,;-3.87,3.17,;-2.4,2.69,)|
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Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164877
PNG
(US9688629, 25)
Show SMILES CN(c1cccc(c1)-c1ccc(C(N)=O)c2[nH]c(C)c(C)c12)S(=O)(=O)C=C
Show InChI InChI=1S/C20H21N3O3S/c1-5-27(25,26)23(4)15-8-6-7-14(11-15)16-9-10-17(20(21)24)19-18(16)12(2)13(3)22-19/h5-11,22H,1H2,2-4H3,(H2,21,24)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164875
PNG
(US9688629, 23 | US9802915, Example 25)
Show SMILES CN(c1cccc(c1C)-c1ccc(C(N)=O)c2[nH]c(C)c(C)c12)S(=O)(=O)C=C
Show InChI InChI=1S/C21H23N3O3S/c1-6-28(26,27)24(5)18-9-7-8-15(13(18)3)16-10-11-17(21(22)25)20-19(16)12(2)14(4)23-20/h6-11,23H,1H2,2-5H3,(H2,22,25)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM281754
PNG
(US10023534, Example 13 | US10023534, Example 14)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3N(CCSc23)C(=O)C=C)c2c3ccccc3[nH]c12 |(1.6,6.16,;.26,5.39,;-1.07,6.16,;.26,3.85,;1.6,3.08,;1.6,1.54,;2.93,.77,;.26,.77,;.26,-.77,;-1.07,-1.54,;-1.07,-3.08,;.26,-3.85,;1.6,-3.08,;2.93,-3.85,;4.26,-3.08,;4.26,-1.54,;2.93,-.77,;1.6,-1.54,;2.93,-5.39,;1.6,-6.16,;4.26,-6.16,;5.6,-5.39,;-1.07,1.54,;-2.53,1.06,;-3.16,-.34,;-4.69,-.5,;-5.6,.74,;-4.97,2.15,;-3.44,2.31,;-2.53,3.56,;-1.07,3.08,)|
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Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281745
PNG
(US10023534, Example 3 | US10023534, Example 8)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3N(CCOc23)C(=O)C=C)c2c3ccccc3[nH]c12 |(2.26,6.93,;.93,6.16,;-.4,6.93,;.93,4.62,;2.26,3.85,;2.26,2.31,;3.6,1.54,;.93,1.54,;.93,,;-.4,-.77,;-.4,-2.31,;.93,-3.08,;2.26,-2.31,;3.6,-3.08,;4.93,-2.31,;4.93,-.77,;3.6,,;2.26,-.77,;3.6,-4.62,;2.26,-5.39,;4.93,-5.39,;4.93,-6.93,;-.4,2.31,;-1.87,1.83,;-2.49,.43,;-4.03,.27,;-4.93,1.51,;-4.3,2.92,;-2.77,3.08,;-1.87,4.33,;-.4,3.85,)|
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Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM281745
PNG
(US10023534, Example 3 | US10023534, Example 8)
Show SMILES NC(=O)c1cc(F)c(-c2cccc3N(CCOc23)C(=O)C=C)c2c3ccccc3[nH]c12 |(2.26,6.93,;.93,6.16,;-.4,6.93,;.93,4.62,;2.26,3.85,;2.26,2.31,;3.6,1.54,;.93,1.54,;.93,,;-.4,-.77,;-.4,-2.31,;.93,-3.08,;2.26,-2.31,;3.6,-3.08,;4.93,-2.31,;4.93,-.77,;3.6,,;2.26,-.77,;3.6,-4.62,;2.26,-5.39,;4.93,-5.39,;4.93,-6.93,;-.4,2.31,;-1.87,1.83,;-2.49,.43,;-4.03,.27,;-4.93,1.51,;-4.3,2.92,;-2.77,3.08,;-1.87,4.33,;-.4,3.85,)|
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Bristol-Myers Squibb Company

US Patent




US Patent US10023534 (2018)


BindingDB Entry DOI: 10.7270/Q2WW7KQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165523
PNG
(US9688629, 169 | US9688629, 170 | US9688629, 171 |...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CN(CC(F)c34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.93,;-5.08,1.93,;-4.18,3.17,;-2.71,2.69,;-1.38,3.47,;-.05,2.69,;-.05,1.15,;1.29,.38,;-1.38,.38,;-1.38,-1.15,;-2.71,-1.93,;-2.71,-3.47,;-1.38,-4.23,;-.05,-3.47,;1.29,-4.23,;2.62,-3.47,;2.62,-1.93,;1.29,-1.15,;2.06,.18,;-.05,-1.93,;3.96,-4.23,;3.96,-5.78,;5.29,-3.47,;6.62,-4.23,;-2.71,1.15,;-4.18,.68,;-4.63,-.65,;-1.38,5,;-.05,5.78,;-2.71,5.78,)|
Show InChI InChI=1/C23H21F2N3O2/c1-4-18(29)28-9-13-6-5-7-14(20(13)17(25)10-28)21-16(24)8-15(23(26)30)22-19(21)11(2)12(3)27-22/h4-8,17,27H,1,9-10H2,2-3H3,(H2,26,30)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165523
PNG
(US9688629, 169 | US9688629, 170 | US9688629, 171 |...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CN(CC(F)c34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.93,;-5.08,1.93,;-4.18,3.17,;-2.71,2.69,;-1.38,3.47,;-.05,2.69,;-.05,1.15,;1.29,.38,;-1.38,.38,;-1.38,-1.15,;-2.71,-1.93,;-2.71,-3.47,;-1.38,-4.23,;-.05,-3.47,;1.29,-4.23,;2.62,-3.47,;2.62,-1.93,;1.29,-1.15,;2.06,.18,;-.05,-1.93,;3.96,-4.23,;3.96,-5.78,;5.29,-3.47,;6.62,-4.23,;-2.71,1.15,;-4.18,.68,;-4.63,-.65,;-1.38,5,;-.05,5.78,;-2.71,5.78,)|
Show InChI InChI=1/C23H21F2N3O2/c1-4-18(29)28-9-13-6-5-7-14(20(13)17(25)10-28)21-16(24)8-15(23(26)30)22-19(21)11(2)12(3)27-22/h4-8,17,27H,1,9-10H2,2-3H3,(H2,26,30)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164805
PNG
(US9688629, 4 | US9802915, Example 4)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(NS(=O)(=O)C=C)c3)c2c1C)C(N)=O
Show InChI InChI=1S/C19H19N3O3S/c1-4-26(24,25)22-14-7-5-6-13(10-14)15-8-9-16(19(20)23)18-17(15)11(2)12(3)21-18/h4-10,21-22H,1H2,2-3H3,(H2,20,23)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164805
PNG
(US9688629, 4 | US9802915, Example 4)
Show SMILES Cc1[nH]c2c(ccc(-c3cccc(NS(=O)(=O)C=C)c3)c2c1C)C(N)=O
Show InChI InChI=1S/C19H19N3O3S/c1-4-26(24,25)22-14-7-5-6-13(10-14)15-8-9-16(19(20)23)18-17(15)11(2)12(3)21-18/h4-10,21-22H,1H2,2-3H3,(H2,20,23)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164717
PNG
(US9688629, 159 | US9688629, 160 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CC4CCCN(C4C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C21H25FN4O2/c1-4-17(27)26-7-5-6-13-9-25(10-16(13)26)20-15(22)8-14(21(23)28)19-18(20)11(2)12(3)24-19/h4,8,13,16,24H,1,5-7,9-10H2,2-3H3,(H2,23,28)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165995
PNG
(US9688629, 207 | US9802915, Example 207)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3ccc4CCN(C(=O)C=C)c4c3)c2c1C)C(N)=O
Show InChI InChI=1S/C22H20FN3O2/c1-4-18(27)26-8-7-13-5-6-14(9-17(13)26)20-16(23)10-15(22(24)28)21-19(20)11(2)12(3)25-21/h4-6,9-10,25H,1,7-8H2,2-3H3,(H2,24,28)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164638
PNG
(BDBM166759 | US9688629, 123 | US9802915, Example 1...)
Show SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
Show InChI InChI=1/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/s2
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164638
PNG
(BDBM166759 | US9688629, 123 | US9802915, Example 1...)
Show SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
Show InChI InChI=1/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/s2
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US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164717
PNG
(US9688629, 159 | US9688629, 160 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CC4CCCN(C4C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C21H25FN4O2/c1-4-17(27)26-7-5-6-13-9-25(10-16(13)26)20-15(22)8-14(21(23)28)19-18(20)11(2)12(3)24-19/h4,8,13,16,24H,1,5-7,9-10H2,2-3H3,(H2,23,28)
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n/an/a 0.0900n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164773
PNG
(US9688629, 173 | US9688629, 174 | US9802915, Examp...)
Show SMILES CC#CC(=O)N1CCCC2CN(CC12)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12
Show InChI InChI=1/C22H25FN4O2/c1-4-6-18(28)27-8-5-7-14-10-26(11-17(14)27)21-16(23)9-15(22(24)29)20-19(21)12(2)13(3)25-20/h9,14,17,25H,5,7-8,10-11H2,1-3H3,(H2,24,29)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164773
PNG
(US9688629, 173 | US9688629, 174 | US9802915, Examp...)
Show SMILES CC#CC(=O)N1CCCC2CN(CC12)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12
Show InChI InChI=1/C22H25FN4O2/c1-4-6-18(28)27-8-5-7-14-10-26(11-17(14)27)21-16(23)9-15(22(24)29)20-19(21)12(2)13(3)25-20/h9,14,17,25H,5,7-8,10-11H2,1-3H3,(H2,24,29)
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n/an/a 0.0900n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM165995
PNG
(US9688629, 207 | US9802915, Example 207)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3ccc4CCN(C(=O)C=C)c4c3)c2c1C)C(N)=O
Show InChI InChI=1S/C22H20FN3O2/c1-4-18(27)26-8-7-13-5-6-14(9-17(13)26)20-16(23)10-15(22(24)28)21-19(20)11(2)12(3)25-21/h4-6,9-10,25H,1,7-8H2,2-3H3,(H2,24,28)
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n/an/a 0.0940n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164717
PNG
(US9688629, 159 | US9688629, 160 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CC4CCCN(C4C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C21H25FN4O2/c1-4-17(27)26-7-5-6-13-9-25(10-16(13)26)20-15(22)8-14(21(23)28)19-18(20)11(2)12(3)24-19/h4,8,13,16,24H,1,5-7,9-10H2,2-3H3,(H2,23,28)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164793
PNG
(US9688629, 231 | US9688629, 232 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CN(CC(F)(F)c34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.92,;-5.08,1.92,;-4.18,3.17,;-2.71,2.69,;-1.38,3.46,;-.05,2.69,;-.05,1.15,;1.29,.38,;-1.38,.38,;-1.38,-1.16,;-2.71,-1.93,;-2.71,-3.47,;-1.38,-4.24,;-.05,-3.47,;1.29,-4.24,;2.62,-3.47,;2.62,-1.93,;1.29,-1.16,;.52,.18,;2.06,.18,;-.05,-1.93,;3.96,-4.24,;3.96,-5.77,;5.29,-3.47,;6.62,-4.24,;-2.71,1.15,;-4.18,.68,;-4.95,-.65,;-1.38,5,;-.05,5.77,;-2.71,5.77,)|
Show InChI InChI=1S/C23H20F3N3O2/c1-4-17(30)29-9-13-6-5-7-14(20(13)23(25,26)10-29)19-16(24)8-15(22(27)31)21-18(19)11(2)12(3)28-21/h4-8,28H,1,9-10H2,2-3H3,(H2,27,31)
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n/an/a 0.100n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM166785
PNG
(US9688629, 233 | US9802915, Example 233)
Show SMILES Cc1[nH]c2c(cc(F)c(C3=CN(CCC3)C(=O)C=C)c2c1C)C(N)=O |t:9|
Show InChI InChI=1S/C19H20FN3O2/c1-4-15(24)23-7-5-6-12(9-23)17-14(20)8-13(19(21)25)18-16(17)10(2)11(3)22-18/h4,8-9,22H,1,5-7H2,2-3H3,(H2,21,25)
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n/an/a 0.100n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164713
PNG
(US9688629, 153 | US9688629, 154 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CN(CCc34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.93,;-5.08,1.93,;-4.18,3.17,;-2.71,2.69,;-1.38,3.47,;-.05,2.69,;-.05,1.15,;1.29,.39,;-1.38,.38,;-1.38,-1.15,;-2.71,-1.93,;-2.71,-3.47,;-1.38,-4.23,;-.05,-3.47,;1.29,-4.23,;2.62,-3.47,;2.62,-1.93,;1.29,-1.15,;-.05,-1.93,;3.96,-4.23,;3.96,-5.78,;5.29,-3.47,;6.62,-4.23,;-2.71,1.15,;-4.18,.68,;-4.95,-.65,;-1.38,5,;-.05,5.78,;-2.71,5.78,)|
Show InChI InChI=1S/C23H22FN3O2/c1-4-19(28)27-9-8-15-14(11-27)6-5-7-16(15)21-18(24)10-17(23(25)29)22-20(21)12(2)13(3)26-22/h4-7,10,26H,1,8-9,11H2,2-3H3,(H2,25,29)
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n/an/a 0.100n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM166831
PNG
(US9688629, 242 | US9802915, Example 242)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CCC[C@@H](C3)NC(=O)C#C)c2c1C)C(N)=O |r|
Show InChI InChI=1/C19H21FN4O2/c1-4-15(25)23-12-6-5-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h1,8,12,22H,5-7,9H2,2-3H3,(H2,21,26)(H,23,25)/t12-/s2
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n/an/a 0.100n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50239718
PNG
(CHEMBL4064666 | US10214537, Example 639)
Show SMILES CC(=O)N1CCN(C(=O)C1(C)C)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
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n/an/a<0.100n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine


J Med Chem 60: 5193-5208 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00618
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM166785
PNG
(US9688629, 233 | US9802915, Example 233)
Show SMILES Cc1[nH]c2c(cc(F)c(C3=CN(CCC3)C(=O)C=C)c2c1C)C(N)=O |t:9|
Show InChI InChI=1S/C19H20FN3O2/c1-4-15(24)23-7-5-6-12(9-23)17-14(20)8-13(19(21)25)18-16(17)10(2)11(3)22-18/h4,8-9,22H,1,5-7H2,2-3H3,(H2,21,25)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM166831
PNG
(US9688629, 242 | US9802915, Example 242)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CCC[C@@H](C3)NC(=O)C#C)c2c1C)C(N)=O |r|
Show InChI InChI=1/C19H21FN4O2/c1-4-15(25)23-12-6-5-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h1,8,12,22H,5-7,9H2,2-3H3,(H2,21,26)(H,23,25)/t12-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164713
PNG
(US9688629, 153 | US9688629, 154 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CN(CCc34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.93,;-5.08,1.93,;-4.18,3.17,;-2.71,2.69,;-1.38,3.47,;-.05,2.69,;-.05,1.15,;1.29,.39,;-1.38,.38,;-1.38,-1.15,;-2.71,-1.93,;-2.71,-3.47,;-1.38,-4.23,;-.05,-3.47,;1.29,-4.23,;2.62,-3.47,;2.62,-1.93,;1.29,-1.15,;-.05,-1.93,;3.96,-4.23,;3.96,-5.78,;5.29,-3.47,;6.62,-4.23,;-2.71,1.15,;-4.18,.68,;-4.95,-.65,;-1.38,5,;-.05,5.78,;-2.71,5.78,)|
Show InChI InChI=1S/C23H22FN3O2/c1-4-19(28)27-9-8-15-14(11-27)6-5-7-16(15)21-18(24)10-17(23(25)29)22-20(21)12(2)13(3)26-22/h4-7,10,26H,1,8-9,11H2,2-3H3,(H2,25,29)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164717
PNG
(US9688629, 159 | US9688629, 160 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(N3CC4CCCN(C4C3)C(=O)C=C)c2c1C)C(N)=O
Show InChI InChI=1/C21H25FN4O2/c1-4-17(27)26-7-5-6-13-9-25(10-16(13)26)20-15(22)8-14(21(23)28)19-18(20)11(2)12(3)24-19/h4,8,13,16,24H,1,5-7,9-10H2,2-3H3,(H2,23,28)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164793
PNG
(US9688629, 231 | US9688629, 232 | US9802915, Examp...)
Show SMILES Cc1[nH]c2c(cc(F)c(-c3cccc4CN(CC(F)(F)c34)C(=O)C=C)c2c1C)C(N)=O |(-6.62,1.92,;-5.08,1.92,;-4.18,3.17,;-2.71,2.69,;-1.38,3.46,;-.05,2.69,;-.05,1.15,;1.29,.38,;-1.38,.38,;-1.38,-1.16,;-2.71,-1.93,;-2.71,-3.47,;-1.38,-4.24,;-.05,-3.47,;1.29,-4.24,;2.62,-3.47,;2.62,-1.93,;1.29,-1.16,;.52,.18,;2.06,.18,;-.05,-1.93,;3.96,-4.24,;3.96,-5.77,;5.29,-3.47,;6.62,-4.24,;-2.71,1.15,;-4.18,.68,;-4.95,-.65,;-1.38,5,;-.05,5.77,;-2.71,5.77,)|
Show InChI InChI=1S/C23H20F3N3O2/c1-4-17(30)29-9-13-6-5-7-14(20(13)23(25,26)10-29)19-16(24)8-15(22(27)31)21-18(19)11(2)12(3)28-21/h4-8,28H,1,9-10H2,2-3H3,(H2,27,31)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

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


(Homo sapiens (Human))
BDBM164875
PNG
(US9688629, 23 | US9802915, Example 25)
Show SMILES CN(c1cccc(c1C)-c1ccc(C(N)=O)c2[nH]c(C)c(C)c12)S(=O)(=O)C=C
Show InChI InChI=1S/C21H23N3O3S/c1-6-28(26,27)24(5)18-9-7-8-15(13(18)3)16-10-11-17(21(22)25)20-19(16)12(2)14(4)23-20/h6-11,23H,1H2,2-5H3,(H2,22,25)
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n/an/a 0.110n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9688629 (2017)


BindingDB Entry DOI: 10.7270/Q20863G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM164875
PNG
(US9688629, 23 | US9802915, Example 25)
Show SMILES CN(c1cccc(c1C)-c1ccc(C(N)=O)c2[nH]c(C)c(C)c12)S(=O)(=O)C=C
Show InChI InChI=1S/C21H23N3O3S/c1-6-28(26,27)24(5)18-9-7-8-15(13(18)3)16-10-11-17(21(22)25)20-19(16)12(2)14(4)23-20/h6-11,23H,1H2,2-5H3,(H2,22,25)
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Bristol-Myers Squibb Company

US Patent




US Patent US9802915 (2017)

More data for this
Ligand-Target Pair
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