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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM230130'   
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))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 0.180n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10106559 (2018)


BindingDB Entry DOI: 10.7270/Q2SF2Z7Q
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 0.180n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP...


US Patent US9334290 (2016)


BindingDB Entry DOI: 10.7270/Q2BK1B6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 0.180n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9850258 (2017)


BindingDB Entry DOI: 10.7270/Q27S7R2C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 0.410n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP...


US Patent US9334290 (2016)


BindingDB Entry DOI: 10.7270/Q2BK1B6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 1.40n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP...


US Patent US9334290 (2016)


BindingDB Entry DOI: 10.7270/Q2BK1B6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9850258 (2017)


BindingDB Entry DOI: 10.7270/Q27S7R2C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 1.40n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10106559 (2018)


BindingDB Entry DOI: 10.7270/Q2SF2Z7Q
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10435415 (2019)


BindingDB Entry DOI: 10.7270/Q2C53P6V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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n/an/a 1.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10435415 (2019)


BindingDB Entry DOI: 10.7270/Q2C53P6V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
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US Patent
n/an/a 1.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US9850258 (2017)


BindingDB Entry DOI: 10.7270/Q27S7R2C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM230130
PNG
(US10106559, Example 61 | US10435415, Example 61 | ...)
Show SMILES Cn1c2c(F)cccc2c(=O)n(-c2cccc(c2Cl)-c2c(F)cc(C(N)=O)c3[nH]c4cc(ccc4c23)C(C)(C)O)c1=O |(4.22,-6.93,;4.22,-5.39,;5.55,-4.62,;6.89,-5.39,;6.89,-6.93,;8.22,-4.62,;8.22,-3.08,;6.89,-2.31,;5.55,-3.08,;4.22,-2.31,;4.22,-.77,;2.89,-3.08,;1.55,-2.31,;.22,-3.08,;-1.12,-2.31,;-1.12,-.77,;.22,,;1.55,-.77,;2.89,,;.22,1.54,;1.55,2.31,;2.89,1.54,;1.55,3.85,;.22,4.62,;.22,6.16,;1.55,6.93,;-1.12,6.93,;-1.12,3.85,;-2.58,4.33,;-3.49,3.08,;-5.02,2.92,;-5.64,1.51,;-4.74,.27,;-3.21,.43,;-2.58,1.83,;-1.12,2.31,;-7.13,1.11,;-6.73,-.37,;-8.22,.02,;-8.22,2.2,;2.89,-4.62,;1.55,-5.39,)|
Show InChI InChI=1S/C31H23ClF2N4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-20(34)23(24(15)26)16-6-5-9-22(25(16)32)38-29(40)17-7-4-8-19(33)27(17)37(3)30(38)41/h4-13,36,42H,1-3H3,(H2,35,39)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.5n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10106559 (2018)


BindingDB Entry DOI: 10.7270/Q2SF2Z7Q
More data for this
Ligand-Target Pair