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Patent code US10457681

Compile Data Set for Download or QSAR
Found 16 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
Toll-like receptor 7


(Homo sapiens (Human))		BDBM50320067
PNG
(1-(4-amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c...)
Show SMILES CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
Show InChI InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
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n/an/an/an/a 172n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-6


(Homo sapiens (Human))		BDBM419258
PNG
(US10457681, Compound Ia-06 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC6CCC6)cc5Sc4c3)c2n1
Show InChI InChI=1S/C28H33N7O2S/c1-3-4-12-37-27-32-25(29)24-26(33-27)35(28(36)31-24)16-18-9-11-21-23(14-18)38-22-13-17(8-10-20(22)34(21)2)15-30-19-6-5-7-19/h8-11,13-14,19,30H,3-7,12,15-16H2,1-2H3,(H,31,36)(H2,29,32,33)
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n/an/an/an/a 750n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Compounds diluted in DMSO were transferred to individual wells of a Matrix Technologies clear, V-bottom 384-well plate using ECHO acoustic liquid han...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419208
PNG
(US10457681, Compound Ia-03 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNCc6ccccc6)cc5Sc4c3)c2n1
Show InChI InChI=1S/C31H33N7O2S/c1-3-4-14-40-30-35-28(32)27-29(36-30)38(31(39)34-27)19-22-11-13-24-26(16-22)41-25-15-21(10-12-23(25)37(24)2)18-33-17-20-8-6-5-7-9-20/h5-13,15-16,33H,3-4,14,17-19H2,1-2H3,(H,34,39)(H2,32,35,36)
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n/an/an/an/a 8.5n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))		BDBM419208
PNG
(US10457681, Compound Ia-03 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNCc6ccccc6)cc5Sc4c3)c2n1
Show InChI InChI=1S/C31H33N7O2S/c1-3-4-14-40-30-35-28(32)27-29(36-30)38(31(39)34-27)19-22-11-13-24-26(16-22)41-25-15-21(10-12-23(25)37(24)2)18-33-17-20-8-6-5-7-9-20/h5-13,15-16,33H,3-4,14,17-19H2,1-2H3,(H,34,39)(H2,32,35,36)
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n/an/an/an/a 14.4n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Compounds diluted in DMSO were transferred to individual wells of a Matrix Technologies clear, V-bottom 384-well plate using ECHO acoustic liquid han...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419243
PNG
(US10457681, Compound Ia-05 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC6COC6)cc5Sc4c3)c2n1
Show InChI InChI=1S/C27H31N7O3S/c1-3-4-9-37-26-31-24(28)23-25(32-26)34(27(35)30-23)13-17-6-8-20-22(11-17)38-21-10-16(5-7-19(21)33(20)2)12-29-18-14-36-15-18/h5-8,10-11,18,29H,3-4,9,12-15H2,1-2H3,(H,30,35)(H2,28,31,32)
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n/an/an/an/a 580n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419259
PNG
(US10457681, Compound Ia-07 | US10981914, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNCc6ccncc6)cc5Sc4c3)c2n1
Show InChI InChI=1S/C30H32N8O2S/c1-3-4-13-40-29-35-27(31)26-28(36-29)38(30(39)34-26)18-21-6-8-23-25(15-21)41-24-14-20(5-7-22(24)37(23)2)17-33-16-19-9-11-32-12-10-19/h5-12,14-15,33H,3-4,13,16-18H2,1-2H3,(H,34,39)(H2,31,35,36)
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n/an/an/an/a 7.90n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419258
PNG
(US10457681, Compound Ia-06 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC6CCC6)cc5Sc4c3)c2n1
Show InChI InChI=1S/C28H33N7O2S/c1-3-4-12-37-27-32-25(29)24-26(33-27)35(28(36)31-24)16-18-9-11-21-23(14-18)38-22-13-17(8-10-20(22)34(21)2)15-30-19-6-5-7-19/h8-11,13-14,19,30H,3-7,12,15-16H2,1-2H3,(H,31,36)(H2,29,32,33)
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n/an/an/an/a 93n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM50440284
PNG
(CHEMBL2424780 | US10457681, Compound Vesatolimod |...)
Show SMILES CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
Show InChI InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
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n/an/an/an/a 100n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Toll-like receptor 7


(Homo sapiens (Human))		BDBM50241029
PNG
(1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quino...)
Show SMILES CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
Show InChI InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
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n/an/an/an/a 420n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-6


(Homo sapiens (Human))		BDBM419193
PNG
(US10457681, Compound Ia-01 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CO)cc5Sc4c3)c2n1
Show InChI InChI=1S/C24H26N6O3S/c1-3-4-9-33-23-27-21(25)20-22(28-23)30(24(32)26-20)12-14-5-7-16-18(10-14)34-19-11-15(13-31)6-8-17(19)29(16)2/h5-8,10-11,31H,3-4,9,12-13H2,1-2H3,(H,26,32)(H2,25,27,28)
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n/an/an/an/a 250n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Compounds diluted in DMSO were transferred to individual wells of a Matrix Technologies clear, V-bottom 384-well plate using ECHO acoustic liquid han...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419219
PNG
(US10457681, Compound Ia-04 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC)cc5Sc4c3)c2n1
Show InChI InChI=1S/C25H29N7O2S/c1-4-5-10-34-24-29-22(26)21-23(30-24)32(25(33)28-21)14-16-7-9-18-20(12-16)35-19-11-15(13-27-2)6-8-17(19)31(18)3/h6-9,11-12,27H,4-5,10,13-14H2,1-3H3,(H,28,33)(H2,26,29,30)
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n/an/an/an/a 39n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419191
PNG
(US10457681, Compound B | US10487084, Compound B | ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C16H19N5O2/c1-2-3-9-23-15-19-13(17)12-14(20-15)21(16(22)18-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,22)(H2,17,19,20)
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n/an/an/an/a 474n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419194
PNG
(US10457681, Compound Ia-02 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC(C)C)cc5Sc4c3)c2n1
Show InChI InChI=1S/C27H33N7O2S/c1-5-6-11-36-26-31-24(28)23-25(32-26)34(27(35)30-23)15-18-8-10-20-22(13-18)37-21-12-17(14-29-16(2)3)7-9-19(21)33(20)4/h7-10,12-13,16,29H,5-6,11,14-15H2,1-4H3,(H,30,35)(H2,28,31,32)
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n/an/an/an/a 4.70n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))		BDBM419194
PNG
(US10457681, Compound Ia-02 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC(C)C)cc5Sc4c3)c2n1
Show InChI InChI=1S/C27H33N7O2S/c1-5-6-11-36-26-31-24(28)23-25(32-26)34(27(35)30-23)15-18-8-10-20-22(13-18)37-21-12-17(14-29-16(2)3)7-9-19(21)33(20)4/h7-10,12-13,16,29H,5-6,11,14-15H2,1-4H3,(H,30,35)(H2,28,31,32)
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n/an/an/an/a 4.90n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Compounds diluted in DMSO were transferred to individual wells of a Matrix Technologies clear, V-bottom 384-well plate using ECHO acoustic liquid han...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))		BDBM419219
PNG
(US10457681, Compound Ia-04 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC)cc5Sc4c3)c2n1
Show InChI InChI=1S/C25H29N7O2S/c1-4-5-10-34-24-29-22(26)21-23(30-24)32(25(33)28-21)14-16-7-9-18-20(12-16)35-19-11-15(13-27-2)6-8-17(19)31(18)3/h6-9,11-12,27H,4-5,10,13-14H2,1-3H3,(H,28,33)(H2,26,29,30)
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n/an/an/an/a 48n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Compounds diluted in DMSO were transferred to individual wells of a Matrix Technologies clear, V-bottom 384-well plate using ECHO acoustic liquid han...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM419193
PNG
(US10457681, Compound Ia-01 | US10487084, Compound ...)
Show SMILES CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CO)cc5Sc4c3)c2n1
Show InChI InChI=1S/C24H26N6O3S/c1-3-4-9-33-23-27-21(25)20-22(28-23)30(24(32)26-20)12-14-5-7-16-18(10-14)34-19-11-15(13-31)6-8-17(19)29(16)2/h5-8,10-11,31H,3-4,9,12-13H2,1-2H3,(H,26,32)(H2,25,27,28)
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n/an/an/an/a 50n/an/an/an/a



Bristol_Myers Squibb Company

US Patent


Assay Description
Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) r...

US Patent US10457681 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D54
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%