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Patent code US10112922

Compile Data Set for Download or QSAR
Found 40 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))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)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-/m1/s1
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n/an/a 0.75n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

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


(Homo sapiens (human))
BDBM295019
PNG
(US10112922, Compound 9)
Show SMILES COC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-33-15-5-8-21(31)29-14-13-18(16-29)30-24(26)22(25(27)32)23(28-30)17-9-11-20(12-10-17)34-19-6-3-2-4-7-19/h2-12,18H,13-16,26H2,1H3,(H2,27,32)/b8-5+/t18-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)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-/m1/s1
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n/an/a 75.3n/an/an/an/an/an/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295019
PNG
(US10112922, Compound 9)
Show SMILES COC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-33-15-5-8-21(31)29-14-13-18(16-29)30-24(26)22(25(27)32)23(28-30)17-9-11-20(12-10-17)34-19-6-3-2-4-7-19/h2-12,18H,13-16,26H2,1H3,(H2,27,32)/b8-5+/t18-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295022
PNG
(US10112922, Compound 12)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CBr
Show InChI InChI=1S/C24H24BrN5O3/c25-13-4-7-20(31)29-14-12-17(15-29)30-23(26)21(24(27)32)22(28-30)16-8-10-19(11-9-16)33-18-5-2-1-3-6-18/h1-11,17H,12-15,26H2,(H2,27,32)/b7-4+/t17-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295013
PNG
(US10112922, Compound 3)
Show SMILES CN(C)C\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H30N6O3/c1-30(2)15-6-9-22(33)31-16-14-19(17-31)32-25(27)23(26(28)34)24(29-32)18-10-12-21(13-11-18)35-20-7-4-3-5-8-20/h3-13,19H,14-17,27H2,1-2H3,(H2,28,34)/b9-6+/t19-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295012
PNG
(US10112922, Compound 2)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)S(=O)(=O)C=C
Show InChI InChI=1S/C22H23N5O4S/c1-2-32(29,30)26-13-12-16(14-26)27-21(23)19(22(24)28)20(25-27)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h2-11,16H,1,12-14,23H2,(H2,24,28)/t16-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295011
PNG
(US10112922, Compound 1)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)S(=O)(=O)C=C
Show InChI InChI=1S/C23H25N5O4S/c1-2-33(30,31)27-14-6-7-17(15-27)28-22(24)20(23(25)29)21(26-28)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,24H2,(H2,25,29)/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295024
PNG
(US10112922, Compound 14)
Show SMILES CS(=O)(=O)NC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H28N6O5S/c1-37(34,35)28-14-5-8-21(32)30-15-13-18(16-30)31-24(26)22(25(27)33)23(29-31)17-9-11-20(12-10-17)36-19-6-3-2-4-7-19/h2-12,18,28H,13-16,26H2,1H3,(H2,27,33)/b8-5+/t18-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295018
PNG
(US10112922, Compound 8)
Show SMILES CC(C)\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H29N5O3/c1-17(2)8-13-22(32)30-15-14-19(16-30)31-25(27)23(26(28)33)24(29-31)18-9-11-21(12-10-18)34-20-6-4-3-5-7-20/h3-13,17,19H,14-16,27H2,1-2H3,(H2,28,33)/b13-8+/t19-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295025
PNG
(US10112922, Compound 15)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CO
Show InChI InChI=1S/C24H25N5O4/c25-23-21(24(26)32)22(16-8-10-19(11-9-16)33-18-5-2-1-3-6-18)27-29(23)17-12-13-28(15-17)20(31)7-4-14-30/h1-11,17,30H,12-15,25H2,(H2,26,32)/b7-4+/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295027
PNG
(US10112922, Compound 17)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)C#C
Show InChI InChI=1S/C23H21N5O3/c1-2-19(29)27-13-12-16(14-27)28-22(24)20(23(25)30)21(26-28)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h1,3-11,16H,12-14,24H2,(H2,25,30)/t16-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295012
PNG
(US10112922, Compound 2)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)S(=O)(=O)C=C
Show InChI InChI=1S/C22H23N5O4S/c1-2-32(29,30)26-13-12-16(14-26)27-21(23)19(22(24)28)20(25-27)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h2-11,16H,1,12-14,23H2,(H2,24,28)/t16-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295017
PNG
(US10112922, Compound 7)
Show SMILES C\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H25N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h2-12,17H,13-15,25H2,1H3,(H2,26,31)/b6-2+/t17-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295021
PNG
(US10112922, Compound 11)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C/C(O)=O
Show InChI InChI=1S/C24H23N5O5/c25-23-21(24(26)33)22(15-6-8-18(9-7-15)34-17-4-2-1-3-5-17)27-29(23)16-12-13-28(14-16)19(30)10-11-20(31)32/h1-11,16H,12-14,25H2,(H2,26,33)(H,31,32)/b11-10-/t16-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295023
PNG
(US10112922, Compound 13)
Show SMILES CC(=O)OC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H27N5O5/c1-17(32)35-15-5-8-22(33)30-14-13-19(16-30)31-25(27)23(26(28)34)24(29-31)18-9-11-21(12-10-18)36-20-6-3-2-4-7-20/h2-12,19H,13-16,27H2,1H3,(H2,28,34)/b8-5+/t19-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295016
PNG
(US10112922, Compound 6)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CN1CCCC1
Show InChI InChI=1S/C28H32N6O3/c29-27-25(28(30)36)26(20-10-12-23(13-11-20)37-22-7-2-1-3-8-22)31-34(27)21-14-18-33(19-21)24(35)9-6-17-32-15-4-5-16-32/h1-3,6-13,21H,4-5,14-19,29H2,(H2,30,36)/b9-6+/t21-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295026
PNG
(US10112922, Compound 16)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H23N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h3-5,7-12,17H,13-15,25H2,1H3,(H2,26,31)/t17-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295020
PNG
(US10112922, Compound 10)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C\C=C\C(O)=O)C1
Show InChI InChI=1S/C24H25N5O4/c25-23-21(24(26)32)22(16-8-10-19(11-9-16)33-18-5-2-1-3-6-18)27-29(23)17-12-14-28(15-17)13-4-7-20(30)31/h1-11,17H,12-15,25H2,(H2,26,32)(H,30,31)/b7-4+/t17-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295014
PNG
(US10112922, Compound 4)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CN1CCOCC1
Show InChI InChI=1S/C28H32N6O4/c29-27-25(28(30)36)26(20-8-10-23(11-9-20)38-22-5-2-1-3-6-22)31-34(27)21-12-14-33(19-21)24(35)7-4-13-32-15-17-37-18-16-32/h1-11,21H,12-19,29H2,(H2,30,36)/b7-4+/t21-/m1/s1
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n/an/a<100n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295027
PNG
(US10112922, Compound 17)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)C#C
Show InChI InChI=1S/C23H21N5O3/c1-2-19(29)27-13-12-16(14-27)28-22(24)20(23(25)30)21(26-28)15-8-10-18(11-9-15)31-17-6-4-3-5-7-17/h1,3-11,16H,12-14,24H2,(H2,25,30)/t16-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295028
PNG
(US10112922, Compound 18)
Show SMILES CC#CC(=O)N[C@H]1CC[C@H](CC1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H27N5O3/c1-2-6-22(32)29-18-11-13-19(14-12-18)31-25(27)23(26(28)33)24(30-31)17-9-15-21(16-10-17)34-20-7-4-3-5-8-20/h3-5,7-10,15-16,18-19H,11-14,27H2,1H3,(H2,28,33)(H,29,32)/t18-,19+
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295011
PNG
(US10112922, Compound 1)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)S(=O)(=O)C=C
Show InChI InChI=1S/C23H25N5O4S/c1-2-33(30,31)27-14-6-7-17(15-27)28-22(24)20(23(25)29)21(26-28)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,24H2,(H2,25,29)/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
btk


(Homo sapiens (human))
BDBM295015
PNG
(US10112922, Compound 5)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CN1CCCCC1
Show InChI InChI=1S/C29H34N6O3/c30-28-26(29(31)37)27(21-11-13-24(14-12-21)38-23-8-3-1-4-9-23)32-35(28)22-15-19-34(20-22)25(36)10-7-18-33-16-5-2-6-17-33/h1,3-4,7-14,22H,2,5-6,15-20,30H2,(H2,31,37)/b10-7+/t22-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295025
PNG
(US10112922, Compound 15)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CO
Show InChI InChI=1S/C24H25N5O4/c25-23-21(24(26)32)22(16-8-10-19(11-9-16)33-18-5-2-1-3-6-18)27-29(23)17-12-13-28(15-17)20(31)7-4-14-30/h1-11,17,30H,12-15,25H2,(H2,26,32)/b7-4+/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295015
PNG
(US10112922, Compound 5)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CN1CCCCC1
Show InChI InChI=1S/C29H34N6O3/c30-28-26(29(31)37)27(21-11-13-24(14-12-21)38-23-8-3-1-4-9-23)32-35(28)22-15-19-34(20-22)25(36)10-7-18-33-16-5-2-6-17-33/h1,3-4,7-14,22H,2,5-6,15-20,30H2,(H2,31,37)/b10-7+/t22-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM295019
PNG
(US10112922, Compound 9)
Show SMILES COC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-33-15-5-8-21(31)29-14-13-18(16-29)30-24(26)22(25(27)32)23(28-30)17-9-11-20(12-10-17)34-19-6-3-2-4-7-19/h2-12,18H,13-16,26H2,1H3,(H2,27,32)/b8-5+/t18-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295021
PNG
(US10112922, Compound 11)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C/C(O)=O
Show InChI InChI=1S/C24H23N5O5/c25-23-21(24(26)33)22(15-6-8-18(9-7-15)34-17-4-2-1-3-5-17)27-29(23)16-12-13-28(14-16)19(30)10-11-20(31)32/h1-11,16H,12-14,25H2,(H2,26,33)(H,31,32)/b11-10-/t16-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295013
PNG
(US10112922, Compound 3)
Show SMILES CN(C)C\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H30N6O3/c1-30(2)15-6-9-22(33)31-16-14-19(17-31)32-25(27)23(26(28)34)24(29-32)18-10-12-21(13-11-18)35-20-7-4-3-5-8-20/h3-13,19H,14-17,27H2,1-2H3,(H2,28,34)/b9-6+/t19-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295023
PNG
(US10112922, Compound 13)
Show SMILES CC(=O)OC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H27N5O5/c1-17(32)35-15-5-8-22(33)30-14-13-19(16-30)31-25(27)23(26(28)34)24(29-31)18-9-11-21(12-10-18)36-20-6-3-2-4-7-20/h2-12,19H,13-16,27H2,1H3,(H2,28,34)/b8-5+/t19-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295019
PNG
(US10112922, Compound 9)
Show SMILES COC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-33-15-5-8-21(31)29-14-13-18(16-29)30-24(26)22(25(27)32)23(28-30)17-9-11-20(12-10-17)34-19-6-3-2-4-7-19/h2-12,18H,13-16,26H2,1H3,(H2,27,32)/b8-5+/t18-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295018
PNG
(US10112922, Compound 8)
Show SMILES CC(C)\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H29N5O3/c1-17(2)8-13-22(32)30-15-14-19(16-30)31-25(27)23(26(28)33)24(29-31)18-9-11-21(12-10-18)34-20-6-4-3-5-7-20/h3-13,17,19H,14-16,27H2,1-2H3,(H2,28,33)/b13-8+/t19-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295024
PNG
(US10112922, Compound 14)
Show SMILES CS(=O)(=O)NC\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H28N6O5S/c1-37(34,35)28-14-5-8-21(32)30-15-13-18(16-30)31-24(26)22(25(27)33)23(29-31)17-9-11-20(12-10-17)36-19-6-3-2-4-7-19/h2-12,18,28H,13-16,26H2,1H3,(H2,27,33)/b8-5+/t18-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295022
PNG
(US10112922, Compound 12)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CBr
Show InChI InChI=1S/C24H24BrN5O3/c25-13-4-7-20(31)29-14-12-17(15-29)30-23(26)21(24(27)32)22(28-30)16-8-10-19(11-9-16)33-18-5-2-1-3-6-18/h1-11,17H,12-15,26H2,(H2,27,32)/b7-4+/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295014
PNG
(US10112922, Compound 4)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CN1CCOCC1
Show InChI InChI=1S/C28H32N6O4/c29-27-25(28(30)36)26(20-8-10-23(11-9-20)38-22-5-2-1-3-6-22)31-34(27)21-12-14-33(19-21)24(35)7-4-13-32-15-17-37-18-16-32/h1-11,21H,12-19,29H2,(H2,30,36)/b7-4+/t21-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295028
PNG
(US10112922, Compound 18)
Show SMILES CC#CC(=O)N[C@H]1CC[C@H](CC1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H27N5O3/c1-2-6-22(32)29-18-11-13-19(14-12-18)31-25(27)23(26(28)33)24(30-31)17-9-15-21(16-10-17)34-20-7-4-3-5-8-20/h3-5,7-10,15-16,18-19H,11-14,27H2,1H3,(H2,28,33)(H,29,32)/t18-,19+
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295026
PNG
(US10112922, Compound 16)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H23N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h3-5,7-12,17H,13-15,25H2,1H3,(H2,26,31)/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295020
PNG
(US10112922, Compound 10)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C\C=C\C(O)=O)C1
Show InChI InChI=1S/C24H25N5O4/c25-23-21(24(26)32)22(16-8-10-19(11-9-16)33-18-5-2-1-3-6-18)27-29(23)17-12-14-28(15-17)13-4-7-20(30)31/h1-11,17H,12-15,25H2,(H2,26,32)(H,30,31)/b7-4+/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
itk


(Homo sapiens)
BDBM295017
PNG
(US10112922, Compound 7)
Show SMILES C\C=C\C(=O)N1CC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H25N5O3/c1-2-6-20(30)28-14-13-17(15-28)29-23(25)21(24(26)31)22(27-29)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h2-12,17H,13-15,25H2,1H3,(H2,26,31)/b6-2+/t17-/m1/s1
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Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
In vitro activity in inhibiting ITK kinase was determined similar to that in respect of BTK kinase.The inhibitory activity of the compound of Example...


US Patent US10112922 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM295016
PNG
(US10112922, Compound 6)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN(C1)C(=O)\C=C\CN1CCCC1
Show InChI InChI=1S/C28H32N6O3/c29-27-25(28(30)36)26(20-10-12-23(13-11-20)37-22-7-2-1-3-8-22)31-34(27)21-14-18-33(19-21)24(35)9-6-17-32-15-4-5-16-32/h1-3,6-13,21H,4-5,14-19,29H2,(H2,30,36)/b9-6+/t21-/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/an/an/an/a7.4n/a



Centaurus BioPharma Co., Ltd.

US Patent


Assay Description
The half inhibition concentrations (IC50 values) of the compounds disclosed herein on Btk were determined at both enzymatic level and cellular level:...


US Patent US10112922 (2018)

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