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Patent code US9624201

Compile Data Set for Download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM317621
PNG
(US9624201, Compound 10 | {5-Amino-1- [4-(2,3- difl...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cn[nH]c2)c1N
Show InChI InChI=1S/C28H18F2N6O2/c1-15-10-17(38-25-7-3-5-21(29)26(25)30)8-9-24(15)36-28(31)20(14-34-36)27(37)23-11-19-18(16-12-32-33-13-16)4-2-6-22(19)35-23/h2-14H,31H2,1H3
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n/an/a 4.21n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317629
PNG
(US9624201, Compound 19 | {5-Amino-1- [4-(2,3- difl...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(CN4CCOCC4)cccc3[nH]2)c1N
Show InChI InChI=1S/C30H27F2N5O3/c1-18-14-20(40-27-7-3-5-23(31)28(27)32)8-9-26(18)37-30(33)22(16-34-37)29(38)25-15-21-19(4-2-6-24(21)35-25)17-36-10-12-39-13-11-36/h2-9,14-16,35H,10-13,17,33H2,1H3
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n/an/a 5.59n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317619
PNG
(US9624201, Compound 8 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2ccccn2)c1N
Show InChI InChI=1S/C30H21F2N5O2/c1-17-14-18(39-27-10-5-7-22(31)28(27)32)11-12-26(17)37-30(33)21(16-35-37)29(38)25-15-20-19(6-4-9-24(20)36-25)23-8-2-3-13-34-23/h2-16,36H,33H2,1H3
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n/an/a 6.15n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317625
PNG
(3-(4-{5- Amino-4-[4- (1H-pyrazol-4- yl)-1H-indole-...)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cn[nH]c2)c1N
Show InChI InChI=1S/C29H19N7O2/c1-17-10-21(38-20-5-2-4-18(11-20)13-30)8-9-27(17)36-29(31)24(16-34-36)28(37)26-12-23-22(19-14-32-33-15-19)6-3-7-25(23)35-26/h2-12,14-16H,31H2,1H3
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n/an/a 8.38n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317630
PNG
(3-{4-[5- Amino-4-(4- cyanomethyl- 1H-indole-2- car...)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)ccc1-n1ncc(C(=O)c2cc3c(CC#N)cccc3[nH]2)c1N
Show InChI InChI=1S/C28H20N6O2/c1-17-12-21(36-20-6-2-4-18(13-20)15-30)8-9-26(17)34-28(31)23(16-32-34)27(35)25-14-22-19(10-11-29)5-3-7-24(22)33-25/h2-9,12-14,16,33H,10,31H2,1H3
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n/an/a 8.45n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317617
PNG
(US9624201, Compound 6 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C30H25F2N5O4/c1-17-14-18(41-26-7-3-5-22(31)27(26)32)8-9-25(17)37-29(33)21(16-34-37)28(38)24-15-20-19(4-2-6-23(20)35-24)30(39)36-10-12-40-13-11-36/h2-9,14-16,35H,10-13,33H2,1H3
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n/an/a 11.9n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317631
PNG
(2-{5-Amino- 1-[4-(3-cyano- phenoxy)-2- methyl- phe...)
Show SMILES CNC(=O)c1cccc2[nH]c(cc12)C(=O)c1cnn(c1N)-c1ccc(Oc2cccc(c2)C#N)cc1C
Show InChI InChI=1S/C28H22N6O3/c1-16-11-19(37-18-6-3-5-17(12-18)14-29)9-10-25(16)34-27(30)22(15-32-34)26(35)24-13-21-20(28(36)31-2)7-4-8-23(21)33-24/h3-13,15,33H,30H2,1-2H3,(H,31,36)
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n/an/a 13n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317615
PNG
(US9624201, Compound 4 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-n2cccn2)c1N
Show InChI InChI=1S/C28H20F2N6O2/c1-16-13-17(38-25-8-2-5-20(29)26(25)30)9-10-23(16)36-28(31)19(15-33-36)27(37)22-14-18-21(34-22)6-3-7-24(18)35-12-4-11-32-35/h2-15,34H,31H2,1H3
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n/an/a 20.8n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317628
PNG
(3-(4-{5- Amino-4-[4- (3-methoxy- benzyl)-1H- indol...)
Show SMILES COc1cccc(Cc2cccc3[nH]c(cc23)C(=O)c2cnn(c2N)-c2ccc(Oc3cccc(c3)C#N)cc2C)c1
Show InChI InChI=1S/C34H27N5O3/c1-21-14-27(42-26-10-4-7-23(17-26)19-35)12-13-32(21)39-34(36)29(20-37-39)33(40)31-18-28-24(8-5-11-30(28)38-31)15-22-6-3-9-25(16-22)41-2/h3-14,16-18,20,38H,15,36H2,1-2H3
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n/an/a 21.1n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317624
PNG
(3-(2-{5- Amino-1-[4- (2,3-difluoro- phenoxy)-2- me...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4cccc(c4)C#N)cccc3[nH]2)c1N
Show InChI InChI=1S/C33H23F2N5O2/c1-19-13-23(42-30-10-4-8-26(34)31(30)35)11-12-29(19)40-33(37)25(18-38-40)32(41)28-16-24-22(7-3-9-27(24)39-28)15-20-5-2-6-21(14-20)17-36/h2-14,16,18,39H,15,37H2,1H3
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n/an/a 29.5n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317620
PNG
(US9624201, Compound 9 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4ccccc4)cccc3[nH]2)c1N
Show InChI InChI=1S/C32H24F2N4O2/c1-19-15-22(40-29-12-6-10-25(33)30(29)34)13-14-28(19)38-32(35)24(18-36-38)31(39)27-17-23-21(9-5-11-26(23)37-27)16-20-7-3-2-4-8-20/h2-15,17-18,37H,16,35H2,1H3
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n/an/a 33.1n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317627
PNG
(3-(4-{5- Amino-4-[4- (4-methyl- piperazine-1- carb...)
Show SMILES CN1CCN(CC1)C(=O)c1cccc2[nH]c(cc12)C(=O)c1cnn(c1N)-c1ccc(Oc2cccc(c2)C#N)cc1C
Show InChI InChI=1S/C32H29N7O3/c1-20-15-23(42-22-6-3-5-21(16-22)18-33)9-10-29(20)39-31(34)26(19-35-39)30(40)28-17-25-24(7-4-8-27(25)36-28)32(41)38-13-11-37(2)12-14-38/h3-10,15-17,19,36H,11-14,34H2,1-2H3
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n/an/a 39.1n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317622
PNG
(3-(2-{5- Amino-1-[4- (2,3-difluoro- phenoxy)-2- me...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cccc(c2)C#N)c1N
Show InChI InChI=1S/C32H21F2N5O2/c1-18-13-21(41-29-10-4-8-25(33)30(29)34)11-12-28(18)39-32(36)24(17-37-39)31(40)27-15-23-22(7-3-9-26(23)38-27)20-6-2-5-19(14-20)16-35/h2-15,17,38H,36H2,1H3
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n/an/a 59.1n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317612
PNG
(US9624201, Compound 1 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Br)cccc3[nH]2)c1N
Show InChI InChI=1S/C25H17BrF2N4O2/c1-13-10-14(34-22-7-3-5-18(27)23(22)28)8-9-21(13)32-25(29)16(12-30-32)24(33)20-11-15-17(26)4-2-6-19(15)31-20/h2-12,31H,29H2,1H3
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n/an/a 61.5n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317618
PNG
(US9624201, Compound 7 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cnn(C)c2)c1N
Show InChI InChI=1S/C29H22F2N6O2/c1-16-11-18(39-26-8-4-6-22(30)27(26)31)9-10-25(16)37-29(32)21(14-34-37)28(38)24-12-20-19(5-3-7-23(20)35-24)17-13-33-36(2)15-17/h3-15,35H,32H2,1-2H3
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n/an/a 65.3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317613
PNG
(US9624201, Compound 2 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2ccccc2)c1N
Show InChI InChI=1S/C31H22F2N4O2/c1-18-15-20(39-28-12-6-10-24(32)29(28)33)13-14-27(18)37-31(34)23(17-35-37)30(38)26-16-22-21(9-5-11-25(22)36-26)19-7-3-2-4-8-19/h2-17,36H,34H2,1H3
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n/an/a 85.1n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317626
PNG
(3-(4-{5- Amino-4-[4- (morpholine-4- carbonyl)-1H- ...)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C31H26N6O4/c1-19-14-22(41-21-5-2-4-20(15-21)17-32)8-9-28(19)37-30(33)25(18-34-37)29(38)27-16-24-23(6-3-7-26(24)35-27)31(39)36-10-12-40-13-11-36/h2-9,14-16,18,35H,10-13,33H2,1H3
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n/an/a 93.6n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317614
PNG
(US9624201, Compound 3 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2ccsc2)c1N
Show InChI InChI=1S/C29H20F2N4O2S/c1-16-12-18(37-26-7-3-5-22(30)27(26)31)8-9-25(16)35-29(32)21(14-33-35)28(36)24-13-20-19(17-10-11-38-15-17)4-2-6-23(20)34-24/h2-15,34H,32H2,1H3
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n/an/a 106n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317623
PNG
(US9624201, Compound 12 | {5-Amino-1- [4-(2,3- difl...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cccc(Cl)c2)c1N
Show InChI InChI=1S/C31H21ClF2N4O2/c1-17-13-20(40-28-10-4-8-24(33)29(28)34)11-12-27(17)38-31(35)23(16-36-38)30(39)26-15-22-21(7-3-9-25(22)37-26)18-5-2-6-19(32)14-18/h2-16,37H,35H2,1H3
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 201n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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


(Homo sapiens (human))
BDBM317616
PNG
(US9624201, Compound 5 | {5-Amino-1- [4-(2,3- diflu...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cccs2)c1N
Show InChI InChI=1S/C29H20F2N4O2S/c1-16-13-17(37-25-8-3-6-21(30)27(25)31)10-11-24(16)35-29(32)20(15-33-35)28(36)23-14-19-18(26-9-4-12-38-26)5-2-7-22(19)34-23/h2-15,34H,32H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 214n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)

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