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Patent code US9758508

Compile Data Set for Download or QSAR
Found 11 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))
BDBM340029
PNG
(1-(2,6-difluoro-phenyl)-3-{3-fluoro-4-[7-(5- methy...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cccc2F)cc1F
Show InChI InChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
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n/an/a 1n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340033
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)ccc(F)c2F)cc1F
Show InChI InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.280n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340036
PNG
(1-(3-chloro-2,6-difluorophenyl)-3-(3-fluoro- 4-(7-...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)ccc(Cl)c2F)cc1F
Show InChI InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.0500n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340037
PNG
(1-(2-chloro-3,6-difluorophenyl)-3-(3-fluoro- 4-(7-...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)ccc(F)c2Cl)cc1F
Show InChI InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)29)33-25(36)34-22-18(28)7-6-17(27)21(22)26/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.0700n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340038
PNG
(1-(4-chloro-2,6-difluoro-phenyl)-3-{3- fluoro-4-[7...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cc(Cl)cc2F)cc1F
Show InChI InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 4n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340039
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)c(F)cc(F)c2F)cc1F
Show InChI InChI=1S/C25H16F5N5O2/c1-10-8-31-23(33-10)14-5-4-12(15-9-32-24(36)19(14)15)13-3-2-11(6-16(13)26)34-25(37)35-22-20(29)17(27)7-18(28)21(22)30/h2-8H,9H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)
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n/an/a 0.900n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340031
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cc(F)cc2F)cc1F
Show InChI InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.100n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340035
PNG
(1-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4- (7-(5-me...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2ccc(C#N)c(F)c2)cc1F
Show InChI InChI=1S/C26H18F2N6O2/c1-13-11-30-24(32-13)19-7-6-17(20-12-31-25(35)23(19)20)18-5-4-16(9-22(18)28)34-26(36)33-15-3-2-14(10-29)21(27)8-15/h2-9,11H,12H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 5n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340032
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1F
Show InChI InChI=1S/C25H15F6N5O2/c1-9-7-32-23(34-9)13-5-4-11(14-8-33-24(37)16(13)14)12-3-2-10(6-15(12)26)35-25(38)36-22-20(30)18(28)17(27)19(29)21(22)31/h2-7H,8H2,1H3,(H,32,34)(H,33,37)(H2,35,36,38)
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n/an/a 0.400n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340034
PNG
(1-(3,4-difluoro-phenyl)-3-{3-fluoro-4-[7-(5- methy...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1F
Show InChI InChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)17-6-5-15(18-11-30-24(34)22(17)18)16-4-2-13(8-20(16)27)32-25(35)33-14-3-7-19(26)21(28)9-14/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
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n/an/a 5.60n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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


(Homo sapiens (Human))
BDBM340030
PNG
(1-(2-chloro-6-fluoro-phenyl)-3-{3-fluoro-4- [7-(5-...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cccc2Cl)cc1F
Show InChI InChI=1S/C25H18ClF2N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
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n/an/a 0.900n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)

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