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Patent code US9540396

Compile Data Set for Download or QSAR
Found 38 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
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204731
PNG
((s)-6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxypro...)
Show SMILES C[C@H](O)CONC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
Show InChI InChI=1S/C18H17FIN3O5/c1-9(24)8-28-22-17(25)14-15-11(5-6-27-15)18(26)23(2)16(14)21-13-4-3-10(20)7-12(13)19/h3-7,9,21,24H,8H2,1-2H3,(H,22,25)/t9-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204735
PNG
(US9540396, 7 | n-(cyclopropylmethoxy)-6-(2-fluoro-...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCC2CC2)c2occc2c1=O
Show InChI InChI=1S/C19H17FIN3O4/c1-24-17(22-14-5-4-11(21)8-13(14)20)15(16-12(19(24)26)6-7-27-16)18(25)23-28-9-10-2-3-10/h4-8,10,22H,2-3,9H2,1H3,(H,23,25)
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204747
PNG
(6-(2-chloro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2Cl)c(C(=O)NOCCO)c2occc2c1=O
Show InChI InChI=1S/C17H15ClIN3O5/c1-22-15(20-12-3-2-9(19)8-11(12)18)13(16(24)21-27-7-5-23)14-10(17(22)25)4-6-26-14/h2-4,6,8,20,23H,5,7H2,1H3,(H,21,24)
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204616
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2occc2c1=O
Show InChI InChI=1S/C17H15FIN3O5/c1-22-15(20-12-3-2-9(19)8-11(12)18)13(16(24)21-27-7-5-23)14-10(17(22)25)4-6-26-14/h2-4,6,8,20,23H,5,7H2,1H3,(H,21,24)
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204784
PNG
(6-(2-fluoro-4-iodophenylamino)-7-(3-hydroxy-3-(pip...)
Show SMILES CSc1nc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3Cl)n(C)c(=O)c2s1
Show InChI InChI=1S/C17H16ClIN4O4S2/c1-23-14(20-10-4-3-8(19)7-9(10)18)11(15(25)22-27-6-5-24)12-13(16(23)26)29-17(21-12)28-2/h3-4,7,20,24H,5-6H2,1-2H3,(H,22,25)
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204732
PNG
((s)-6-(2-fluoro-4-iodophenylamino)-n-(1-hydroxypro...)
Show SMILES C[C@@H](CO)ONC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
Show InChI InChI=1S/C18H17FIN3O5/c1-9(8-24)28-22-17(25)14-15-11(5-6-27-15)18(26)23(2)16(14)21-13-4-3-10(20)7-12(13)19/h3-7,9,21,24H,8H2,1-2H3,(H,22,25)/t9-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204736
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(1-hydroxy-2-meth...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC(C)(C)CO)c2occc2c1=O
Show InChI InChI=1S/C19H19FIN3O5/c1-19(2,9-25)29-23-17(26)14-15-11(6-7-28-15)18(27)24(3)16(14)22-13-5-4-10(21)8-12(13)20/h4-8,22,25H,9H2,1-3H3,(H,23,26)
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204738
PNG
((s)-6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxybut...)
Show SMILES CC[C@H](O)CONC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
Show InChI InChI=1S/C19H19FIN3O5/c1-3-11(25)9-29-23-18(26)15-16-12(6-7-28-16)19(27)24(2)17(15)22-14-5-4-10(21)8-13(14)20/h4-8,11,22,25H,3,9H2,1-2H3,(H,23,26)/t11-/m0/s1
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204737
PNG
((r)żn-(2,3-dihydroxypropoxy)-6-(2-fluoro-4-iodophe...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2occc2c1=O
Show InChI InChI=1S/C18H17FIN3O6/c1-23-16(21-13-3-2-9(20)6-12(13)19)14(15-11(18(23)27)4-5-28-15)17(26)22-29-8-10(25)7-24/h2-6,10,21,24-25H,7-8H2,1H3,(H,22,26)/t10-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204729
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cc1cc2c(o1)c(C(=O)NOCCO)c(Nc1ccc(I)cc1F)n(C)c2=O
Show InChI InChI=1S/C18H17FIN3O5/c1-9-7-11-15(28-9)14(17(25)22-27-6-5-24)16(23(2)18(11)26)21-13-4-3-10(20)8-12(13)19/h3-4,7-8,21,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204742
PNG
(6-(2-fluoro-4-iodophenylamino)-n-methoxy-5-methyl-...)
Show SMILES CONC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
Show InChI InChI=1S/C16H13FIN3O4/c1-21-14(19-11-4-3-8(18)7-10(11)17)12(15(22)20-24-2)13-9(16(21)23)5-6-25-13/h3-7,19H,1-2H3,(H,20,22)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204772
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES CSc1nc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3F)n(C)c(=O)c2s1
Show InChI InChI=1S/C17H16FIN4O4S2/c1-23-14(20-10-4-3-8(19)7-9(10)18)11(15(25)22-27-6-5-24)12-13(16(23)26)29-17(21-12)28-2/h3-4,7,20,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204768
PNG
(2-((dimethylamino)methyl)-6-(2-fluoro-4-iodophenyl...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2oc(CN3CCOCC3)cc2c1=O
Show InChI InChI=1S/C22H24FIN4O6/c1-27-20(25-17-3-2-13(24)10-16(17)23)18(21(30)26-33-9-6-29)19-15(22(27)31)11-14(34-19)12-28-4-7-32-8-5-28/h2-3,10-11,25,29H,4-9,12H2,1H3,(H,26,30)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204762
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cc1coc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3F)n(C)c(=O)c12
Show InChI InChI=1S/C18H17FIN3O5/c1-9-8-27-15-13(9)18(26)23(2)16(14(15)17(25)22-28-6-5-24)21-12-4-3-10(20)7-11(12)19/h3-4,7-8,21,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204756
PNG
(6-(2-fluoro-4-(methylthio)phenylamino)-n-(2-hydrox...)
Show SMILES CSc1ccc(Nc2c(C(=O)NOCCO)c3occc3c(=O)n2C)c(F)c1
Show InChI InChI=1S/C18H18FN3O5S/c1-22-16(20-13-4-3-10(28-2)9-12(13)19)14(17(24)21-27-8-6-23)15-11(18(22)25)5-7-26-15/h3-5,7,9,20,23H,6,8H2,1-2H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204734
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-methoxyethoxy)...)
Show SMILES COCCONC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
Show InChI InChI=1S/C18H17FIN3O5/c1-23-16(21-13-4-3-10(20)9-12(13)19)14(17(24)22-28-8-7-26-2)15-11(18(23)25)5-6-27-15/h3-6,9,21H,7-8H2,1-2H3,(H,22,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204770
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyacetyl)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2nc(N)sc2c1=O
Show InChI InChI=1S/C16H15FIN5O4S/c1-23-13(20-9-3-2-7(18)6-8(9)17)10(14(25)22-27-5-4-24)11-12(15(23)26)28-16(19)21-11/h2-3,6,20,24H,4-5H2,1H3,(H2,19,21)(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204765
PNG
((r)żn-(2,3-dihydroxypropoxy)-6-(2-fluoro-4-iodophe...)
Show SMILES CN(C)Cc1cc2c(o1)c(C(=O)NOCCO)c(Nc1ccc(I)cc1F)n(C)c2=O
Show InChI InChI=1S/C20H22FIN4O5/c1-25(2)10-12-9-13-17(31-12)16(19(28)24-30-7-6-27)18(26(3)20(13)29)23-15-5-4-11(22)8-14(15)21/h4-5,8-9,23,27H,6-7,10H2,1-3H3,(H,24,28)
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n/an/a<500n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204755
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2sccc2c1=O
Show InChI InChI=1S/C17H15FIN3O4S/c1-22-15(20-12-3-2-9(19)8-11(12)18)13(16(24)21-26-6-5-23)14-10(17(22)25)4-7-27-14/h2-4,7-8,20,23H,5-6H2,1H3,(H,21,24)
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n/an/a<500n/an/an/an/an/an/a



Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204782
PNG
(6-(2-chloro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cc1nc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3F)n(C)c(=O)c2s1
Show InChI InChI=1S/C17H16FIN4O4S/c1-8-20-13-12(16(25)22-27-6-5-24)15(23(2)17(26)14(13)28-8)21-11-4-3-9(19)7-10(11)18/h3-4,7,21,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204771
PNG
(2-amino-6-(2-fluoro-4-iodophenylamino)-n-(2-hydrox...)
Show SMILES CNc1nc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3F)n(C)c(=O)c2s1
Show InChI InChI=1S/C17H17FIN5O4S/c1-20-17-22-12-11(15(26)23-28-6-5-25)14(24(2)16(27)13(12)29-17)21-10-4-3-8(19)7-9(10)18/h3-4,7,21,25H,5-6H2,1-2H3,(H,20,22)(H,23,26)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204744
PNG
(US9540396, 14 | n-ethoxy-6-(2-fluoro-4-iodophenyla...)
Show SMILES CCONC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
Show InChI InChI=1S/C17H15FIN3O4/c1-3-26-21-16(23)13-14-10(6-7-25-14)17(24)22(2)15(13)20-12-5-4-9(19)8-11(12)18/h4-8,20H,3H2,1-2H3,(H,21,23)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204781
PNG
(6-(2-chloro-4-iodophenylamino)-n-(3-hydroxypropyl)...)
Show SMILES Cc1coc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3Cl)n(C)c(=O)c12
Show InChI InChI=1S/C18H17ClIN3O5/c1-9-8-27-15-13(9)18(26)23(2)16(14(15)17(25)22-28-6-5-24)21-12-4-3-10(20)7-11(12)19/h3-4,7-8,21,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204764
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cc1cc2c(o1)c(C(=O)NOC[C@H](O)CO)c(Nc1ccc(I)cc1F)n(C)c2=O
Show InChI InChI=1S/C19H19FIN3O6/c1-9-5-12-16(30-9)15(18(27)23-29-8-11(26)7-25)17(24(2)19(12)28)22-14-4-3-10(21)6-13(14)20/h3-6,11,22,25-26H,7-8H2,1-2H3,(H,23,27)/t11-/m1/s1
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204746
PNG
(US9540396, 16 | n-(2,3-dihydroxypropyl)-6-(2-fluor...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NCC(O)CO)c2occc2c1=O
Show InChI InChI=1S/C18H17FIN3O5/c1-23-16(22-13-3-2-9(20)6-12(13)19)14(17(26)21-7-10(25)8-24)15-11(18(23)27)4-5-28-15/h2-6,10,22,24-25H,7-8H2,1H3,(H,21,26)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204741
PNG
(6-(4-bromo-2-chlorophenylamino)-n-(2-hydroxyethoxy...)
Show SMILES Cn1c(Nc2ccc(Br)cc2Cl)c(C(=O)NOCCO)c2occc2c1=O
Show InChI InChI=1S/C17H15BrClN3O5/c1-22-15(20-12-3-2-9(18)8-11(12)19)13(16(24)21-27-7-5-23)14-10(17(22)25)4-6-26-14/h2-4,6,8,20,23H,5,7H2,1H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204773
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2ncsc2c1=O
Show InChI InChI=1S/C16H14FIN4O4S/c1-22-14(20-10-3-2-8(18)6-9(10)17)11(15(24)21-26-5-4-23)12-13(16(22)25)27-7-19-12/h2-3,6-7,20,23H,4-5H2,1H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204783
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)N2CC(O)(C2)C2CCCCN2)c2occc2c1=O
Show InChI InChI=1S/C23H24FIN4O4/c1-28-20(27-16-6-5-13(25)10-15(16)24)18(19-14(21(28)30)7-9-33-19)22(31)29-11-23(32,12-29)17-4-2-3-8-26-17/h5-7,9-10,17,26-27,32H,2-4,8,11-12H2,1H3
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204745
PNG
(6-(2-fluoro-4-iodophenylamino)-5-methyl-4-oxo-4,5-...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(N)=O)c2occc2c1=O
Show InChI InChI=1S/C15H11FIN3O3/c1-20-14(19-10-3-2-7(17)6-9(10)16)11(13(18)21)12-8(15(20)22)4-5-23-12/h2-6,19H,1H3,(H2,18,21)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204757
PNG
(6-(2-chloro-4-(methylthio)phenylamino)-n-(2-hydrox...)
Show SMILES CSc1ccc(Nc2c(C(=O)NOCCO)c3occc3c(=O)n2C)c(Cl)c1
Show InChI InChI=1S/C18H18ClN3O5S/c1-22-16(20-13-4-3-10(28-2)9-12(13)19)14(17(24)21-27-8-6-23)15-11(18(22)25)5-7-26-15/h3-5,7,9,20,23H,6,8H2,1-2H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204758
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cc1nc2c(o1)c(C(=O)NOCCO)c(Nc1ccc(I)cc1F)n(C)c2=O
Show InChI InChI=1S/C17H16FIN4O5/c1-8-20-13-14(28-8)12(16(25)22-27-6-5-24)15(23(2)17(13)26)21-11-4-3-9(19)7-10(11)18/h3-4,7,21,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204763
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2scnc2c1=O
Show InChI InChI=1S/C16H14FIN4O4S/c1-22-14(20-10-3-2-8(18)6-9(10)17)11(15(24)21-26-5-4-23)13-12(16(22)25)19-7-27-13/h2-3,6-7,20,23H,4-5H2,1H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204759
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cc1noc2c(C(=O)NOCCO)c(Nc3ccc(I)cc3F)n(C)c(=O)c12
Show InChI InChI=1S/C17H16FIN4O5/c1-8-12-14(28-21-8)13(16(25)22-27-6-5-24)15(23(2)17(12)26)20-11-4-3-9(19)7-10(11)18/h3-4,7,20,24H,5-6H2,1-2H3,(H,22,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204769
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NC(=O)CO)c2occc2c1=O
Show InChI InChI=1S/C17H13FIN3O5/c1-22-15(20-11-3-2-8(19)6-10(11)18)13(16(25)21-12(24)7-23)14-9(17(22)26)4-5-27-14/h2-6,20,23H,7H2,1H3,(H,21,24,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204740
PNG
(6-(2,4-dichlorophenylamino)-n-(2-hydroxyethoxy)-5-...)
Show SMILES Cn1c(Nc2ccc(Cl)cc2Cl)c(C(=O)NOCCO)c2occc2c1=O
Show InChI InChI=1S/C17H15Cl2N3O5/c1-22-15(20-12-3-2-9(18)8-11(12)19)13(16(24)21-27-7-5-23)14-10(17(22)25)4-6-26-14/h2-4,6,8,20,23H,5,7H2,1H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204777
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(2-hydroxyethoxy)...)
Show SMILES Cn1c(Nc2ccc(I)cc2Cl)c(C(=O)NCCCO)c2occc2c1=O
Show InChI InChI=1S/C18H17ClIN3O4/c1-23-16(22-13-4-3-10(20)9-12(13)19)14(17(25)21-6-2-7-24)15-11(18(23)26)5-8-27-15/h3-5,8-9,22,24H,2,6-7H2,1H3,(H,21,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204730
PNG
(6-(4-bromo-2-fluorophenylamino)-n-(2-hydroxyethoxy...)
Show SMILES Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2occc2c1=O
Show InChI InChI=1S/C17H15BrFN3O5/c1-22-15(20-12-3-2-9(18)8-11(12)19)13(16(24)21-27-7-5-23)14-10(17(22)25)4-6-26-14/h2-4,6,8,20,23H,5,7H2,1H3,(H,21,24)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM204754
PNG
(6-(2-fluoro-4-iodophenylamino)-n-(3-hydroxypropyl)...)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NCCCO)c2occc2c1=O
Show InChI InChI=1S/C18H17FIN3O4/c1-23-16(22-13-4-3-10(20)9-12(13)19)14(17(25)21-6-2-7-24)15-11(18(23)26)5-8-27-15/h3-5,8-9,22,24H,2,6-7H2,1H3,(H,21,25)
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Centaurus Biopharma Co., Ltd.; Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

US Patent


Assay Description
Compounds were diluted from DMSO stocks into 1× buffer (20 mM MOPS, PH 7.4, 5 mM MgCl2, 0.5 mM MnCl2, 100 uM Sodium Orthovanadate, 0.01% Triton X-100...


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