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BDBM322632 US10183942, Example 3::US10183942, Example 3-30

SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C

InChI Key: InChIKey=UEUGEYPNGVKZIZ-UHFFFAOYSA-N

Data: 8 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 322632   
Target/Host
(Institution)
LigandTarget/Host
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 JAK1


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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<0.100n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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<0.100n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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<0.100n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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<0.100n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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0.550n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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0.550n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
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0.550n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM322632
PNG
(US10183942, Example 3 | US10183942, Example 3-30)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)C1=NC2CN(CCC2N1)C1CN(C1)C(C)C |t:22|
Show InChI InChI=1S/C27H33FN6O/c1-4-16-10-25(35)21(28)11-20(16)17-5-6-19-23(9-17)31-32-26(19)27-29-22-7-8-33(14-24(22)30-27)18-12-34(13-18)15(2)3/h5-6,9-11,15,18,22,24,35H,4,7-8,12-14H2,1-3H3,(H,29,30)(H,31,32)
PDB

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0.550n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10183942 (2019)


BindingDB Entry DOI: 10.7270/Q2G44SC9
More data for this
Ligand-Target Pair