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Compile Data Set for Download or QSAR

Found 1366 hits of ic50 data for polymerid = 1846   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM122417
PNG
(US8729078, I-27)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cc4)S(C)(=O)=O)n3)c2=O)c1
Show InChI InChI=1S/C30H29FN6O5S/c1-30(2,3)18-12-17-14-33-37(29(40)26(17)23(31)13-18)25-7-5-6-24(22(25)16-38)36-15-21(27(32)39)28(35-36)34-19-8-10-20(11-9-19)43(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,39)(H,34,35)
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US Patent
n/an/a 0.0900n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122415
PNG
(US8729078, I-25)
Show SMILES CN1CCn2nc(Nc3nn(cc3C(N)=O)-c3cccc(c3CO)-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)cc2C1
Show InChI InChI=1S/C30H32FN9O3/c1-30(2,3)18-10-17-13-33-40(29(43)26(17)22(31)11-18)24-7-5-6-23(21(24)16-41)39-15-20(27(32)42)28(36-39)34-25-12-19-14-37(4)8-9-38(19)35-25/h5-7,10-13,15,41H,8-9,14,16H2,1-4H3,(H2,32,42)(H,34,35,36)
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n/an/a 0.0900n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122442
PNG
(US8729078, I-53)
Show SMILES CC(=O)c1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)cc1
Show InChI InChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35)
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n/an/a 0.120n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122428
PNG
(US8729078, I-38)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)S(C)(=O)=O)n3)c2=O)c1
Show InChI InChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.170n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122429
PNG
(US8729078, I-39)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)C#N)n3)c2=O)c1
Show InChI InChI=1S/C29H25FN8O3/c1-29(2,3)18-9-17-13-34-38(28(41)25(17)21(30)10-18)23-6-4-5-22(20(23)15-39)37-14-19(26(32)40)27(36-37)35-24-8-7-16(11-31)12-33-24/h4-10,12-14,39H,15H2,1-3H3,(H2,32,40)(H,33,35,36)
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n/an/a 0.180n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM230130
PNG
(US9334290, 60 | US9334290, 61 | US9334290, 62)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O
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n/an/a 0.180n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM122414
PNG
(US8729078, I-24)
Show SMILES CC(C)(CN1CCC1)Oc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C35H39FN8O4/c1-34(2,3)22-14-21-16-39-44(33(47)30(21)26(36)15-22)28-9-6-8-27(25(28)19-45)43-18-24(31(37)46)32(41-43)40-29-11-10-23(17-38-29)48-35(4,5)20-42-12-7-13-42/h6,8-11,14-18,45H,7,12-13,19-20H2,1-5H3,(H2,37,46)(H,38,40,41)
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n/an/a 0.180n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM230150
PNG
(US9334290, 31)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(Cl)cccn2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.190n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230154
PNG
(US9334290, 41)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(F)cccn2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.200n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230106
PNG
(US9334290, 30)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(Cl)cccn2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.220n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM122418
PNG
(US8729078, I-28)
Show SMILES Cn1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)n1
Show InChI InChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33)
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n/an/a 0.220n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122420
PNG
(US8729078, I-30)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(F)cn4)n3)c2=O)c1
Show InChI InChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.240n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122423
PNG
(US8729078, I-33)
Show SMILES Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.240n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM230108
PNG
(US9334290, 34 | US9334290, 35)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(F)cccn2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.25n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230128
PNG
(US9334290, 57)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3C[C@H](CCc3c12)C(C)(C)O
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n/an/a 0.25n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230120
PNG
(US9334290, 49 | US9334290, 50 | US9334290, 73)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.260n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230126
PNG
(US9334290, 55 | US9334290, 56)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3C[C@H](CCc3c12)C(C)(C)O
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n/an/a 0.260n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230151
PNG
(US9334290, 33)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(Cl)cccn2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.260n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230148
PNG
(US9334290, 16)
Show SMILES Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O)C#N
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n/an/a 0.270n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230152
PNG
(US9334290, 36)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(F)cccn2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.280n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM122421
PNG
(US8729078, I-31)
Show SMILES Cc1cc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C
Show InChI InChI=1S/C28H29FN8O3/c1-15-9-23(33-35(15)5)32-26-18(25(30)39)13-36(34-26)21-7-6-8-22(19(21)14-38)37-27(40)24-16(12-31-37)10-17(11-20(24)29)28(2,3)4/h6-13,38H,14H2,1-5H3,(H2,30,39)(H,32,33,34)
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n/an/a 0.290n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM122413
PNG
(US8729078, I-23)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(Cl)cn4)n3)c2=O)c1
Show InChI InChI=1S/C28H25ClFN7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.290n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM50388189
PNG
(CHEMBL2057918)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of BTK by TR-FRET based competitive assay


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


(Homo sapiens (human))
BDBM143179
PNG
(US8940744, 4 | US9266895, 4)
Show SMILES CN1CCN(CC1)C(C)(C)C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12
Show InChI InChI=1/C34H38FN9O2/c1-34(2,43-17-15-41(4)16-18-43)20-28(37-3)33(45)42-14-8-9-23(21-42)44-32-29(31(36)38-22-39-32)30(40-44)26-13-12-25(19-27(26)35)46-24-10-6-5-7-11-24/h5-7,10-13,19-20,22-23H,8-9,14-18,21H2,1-2,4H3,(H2,36,38,39)/b28-20+/t23-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...


US Patent US8940744 (2015)

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


(Homo sapiens (human))
BDBM143179
PNG
(US8940744, 4 | US9266895, 4)
Show SMILES CN1CCN(CC1)C(C)(C)C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12
Show InChI InChI=1/C34H38FN9O2/c1-34(2,43-17-15-41(4)16-18-43)20-28(37-3)33(45)42-14-8-9-23(21-42)44-32-29(31(36)38-22-39-32)30(40-44)26-13-12-25(19-27(26)35)46-24-10-6-5-7-11-24/h5-7,10-13,19-20,22-23H,8-9,14-18,21H2,1-2,4H3,(H2,36,38,39)/b28-20+/t23-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...


US Patent US9266895 (2016)

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


(Homo sapiens (human))
BDBM230122
PNG
(US9334290, 51)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2cc(F)ccc2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.300n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230153
PNG
(US9334290, 39)
Show SMILES Cc1c(cccc1-n1c(=O)cc2sccn2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.310n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230120
PNG
(US9334290, 49 | US9334290, 50 | US9334290, 73)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.320n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM191606
PNG
(US9181263, 23 | US9278100, 23)
Show SMILES Nc1ncnc2n(CCNC(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C22H20N6O2/c1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)
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n/an/a 0.320n/an/an/an/an/an/a



PHARMACYCLICS LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...


US Patent US9181263 (2015)

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


(Homo sapiens (human))
BDBM191606
PNG
(US9181263, 23 | US9278100, 23)
Show SMILES Nc1ncnc2n(CCNC(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C22H20N6O2/c1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)
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n/an/a 0.320n/an/an/an/an/an/a



Pharmacyclics LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition...


US Patent US9278100 (2016)

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


(Homo sapiens (human))
BDBM230149
PNG
(US9334290, 22)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.330n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230119
PNG
(US9334290, 48)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.330n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230099
PNG
(US9334290, 23 | US9334290, 24)
Show SMILES Cc1c(cccc1-n1c(=O)ccn(-c2ccc(F)cc2)c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.330n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230133
PNG
(US9334290, 64 | US9334290, 65)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(Cl)cccn2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3C[C@H](CCc3c12)C(C)(C)O
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n/an/a 0.340n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230111
PNG
(US9334290, 38)
Show SMILES Cc1c(cccc1-n1c(=O)cc2sccn2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.340n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230135
PNG
(US9334290, 66)
Show SMILES Cc1cc(C(N)=O)c2[nH]c3cc(ccc3c2c1-c1cccc(c1Cl)-n1c(=O)[nH]c2c(F)cccc2c1=O)C(C)(C)O
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n/an/a 0.340n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230118
PNG
(US9334290, 47)
Show SMILES CC(C)(O)c1ccc2c(c1)[nH]c1c(cc(Cl)c(-c3cccc(c3Cl)-n3c(=O)[nH]c4c(F)cccc4c3=O)c21)C(N)=O
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n/an/a 0.350n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230124
PNG
(US9334290, 53 | US9334290, 54)
Show SMILES Cc1c(cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.350n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM122416
PNG
(US8729078, I-26)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccccn4)n3)c2=O)c1
Show InChI InChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
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n/an/a 0.360n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM191605
PNG
(US9181263, 14 | US9278100, 14)
Show SMILES Nc1ncnc2n(C[C@@H]3CCCN3C(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1/C25H24N6O2/c1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/s2
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n/an/a 0.390n/an/an/an/an/an/a



PHARMACYCLICS LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...


US Patent US9181263 (2015)

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


(Homo sapiens (human))
BDBM122444
PNG
(US8729078, I-55)
Show SMILES CN(C)Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C31H34N8O3/c1-31(2,3)21-10-11-22-20(13-21)15-34-39(30(22)42)26-8-6-7-25(24(26)18-40)38-17-23(28(32)41)29(36-38)35-27-12-9-19(14-33-27)16-37(4)5/h6-15,17,40H,16,18H2,1-5H3,(H2,32,41)(H,33,35,36)
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n/an/a 0.390n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)

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


(Homo sapiens (human))
BDBM191605
PNG
(US9181263, 14 | US9278100, 14)
Show SMILES Nc1ncnc2n(C[C@@H]3CCCN3C(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1/C25H24N6O2/c1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/s2
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n/an/a 0.390n/an/an/an/an/an/a



Pharmacyclics LLC

US Patent


Assay Description
IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP.). Reaction condition...


US Patent US9278100 (2016)

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


(Homo sapiens (human))
BDBM143181
PNG
(US8940744, 6 | US9266895, 6)
Show SMILES CC(C)(C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/b27-19+/t22-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...


US Patent US9266895 (2016)

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


(Homo sapiens (human))
BDBM230089
PNG
(US9334290, 11)
Show SMILES Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.400n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM197250
PNG
(US9090621, 85A)
Show SMILES CCNC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12
Show InChI InChI=1/C31H33FN8O2/c1-4-37-31(2,3)16-20(17-33)30(41)39-14-8-9-21(39)18-40-29-26(28(34)35-19-36-29)27(38-40)24-13-12-23(15-25(24)32)42-22-10-6-5-7-11-22/h5-7,10-13,15-16,19,21,37H,4,8-9,14,18H2,1-3H3,(H2,34,35,36)/b20-16+/t21-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)

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


(Homo sapiens (human))
BDBM143181
PNG
(US8940744, 6 | US9266895, 6)
Show SMILES CC(C)(C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/b27-19+/t22-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...


US Patent US8940744 (2015)

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


(Homo sapiens (human))
BDBM197248
PNG
(US9090621, 84B)
Show SMILES CN(C)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12
Show InChI InChI=1/C31H33FN8O2/c1-31(2,38(3)4)16-20(17-33)30(41)39-14-8-9-21(39)18-40-29-26(28(34)35-19-36-29)27(37-40)24-13-12-23(15-25(24)32)42-22-10-6-5-7-11-22/h5-7,10-13,15-16,19,21H,8-9,14,18H2,1-4H3,(H2,34,35,36)/b20-16+/t21-/s2
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Principia Biopharma Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of Formula...


US Patent US9090621 (2015)

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


(Homo sapiens (human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Brutons tyrosine kinase


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


(Homo sapiens (human))
BDBM230140
PNG
(US9334290, 71)
Show SMILES Cc1cc(C(N)=O)c2[nH]c3cc(ccc3c2c1-c1cccc(c1C)-n1c(=O)cc2c(Cl)cccn2c1=O)C(C)(C)O
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n/an/a 0.410n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

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


(Homo sapiens (human))
BDBM230130
PNG
(US9334290, 60 | US9334290, 61 | US9334290, 62)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O
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n/an/a 0.410n/an/an/an/an/an/a



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), ATP...


US Patent US9334290 (2016)

More data for this
Ligand-Target Pair
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