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SMILES: COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1

InChI Key: InChIKey=NXYFZZIBXHVQRX-UHFFFAOYSA-N

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 18 hits for monomerid = 427896   
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
Toll-like receptor 7


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
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n/an/a 0.140n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10544143 (2020)


BindingDB Entry DOI: 10.7270/Q2QF8W80
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
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TBA

Assay Description
HEK-Blue™-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducibl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2S46W4Z
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
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n/an/a 2.97E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10544143 (2020)


BindingDB Entry DOI: 10.7270/Q2QF8W80
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10544143 (2020)


BindingDB Entry DOI: 10.7270/Q2QF8W80
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 34n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10544143 (2020)


BindingDB Entry DOI: 10.7270/Q2QF8W80
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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UniChem
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n/an/a 1.91E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10544143 (2020)


BindingDB Entry DOI: 10.7270/Q2QF8W80
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 0.140n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10730877 (2020)


BindingDB Entry DOI: 10.7270/Q2H41VH3
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10730877 (2020)


BindingDB Entry DOI: 10.7270/Q2H41VH3
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10730877 (2020)


BindingDB Entry DOI: 10.7270/Q2H41VH3
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10730877 (2020)


BindingDB Entry DOI: 10.7270/Q2H41VH3
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 34n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10730877 (2020)


BindingDB Entry DOI: 10.7270/Q2H41VH3
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 1.91E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10730877 (2020)


BindingDB Entry DOI: 10.7270/Q2H41VH3
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 0.140n/an/an/an/an/an/a


TBA

Assay Description
HEK-Blue™-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducibl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2S46W4Z
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
HEK-Blue™-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducibl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2S46W4Z
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 2.97E+3n/an/an/an/an/an/a


TBA

Assay Description
HEK-Blue™-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducibl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2S46W4Z
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

UniProtKB/SwissProt

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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
HEK-Blue™-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducibl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2S46W4Z
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
US Patent
n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
HEK-Blue™-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducibl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2S46W4Z
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM427896
PNG
(US10544143, Example 330 | US10544143, Example 331 ...)
Show SMILES COc1cc(cn2ncnc12)-c1[nH]c2cc(C)c(nc2c1C(C)C)C1CCC(CC1)N(C)C1COC1 |(9.81,1.21,;8.27,1.21,;7.5,-.12,;5.96,-.12,;5.19,-1.46,;5.96,-2.79,;7.5,-2.79,;8.53,-3.93,;9.94,-3.31,;9.78,-1.78,;8.27,-1.46,;3.65,-1.46,;2.75,-2.7,;1.28,-2.23,;-.05,-3,;-1.39,-2.23,;-2.72,-3,;-1.39,-.69,;-.05,.08,;1.28,-.69,;2.75,-.21,;3.15,1.28,;2.06,2.37,;4.63,1.68,;-2.72,.08,;-4.05,-.69,;-5.39,.08,;-5.39,1.62,;-4.05,2.39,;-2.72,1.62,;-6.72,2.39,;-6.72,3.93,;-8.05,1.62,;-9.54,2.02,;-9.94,.54,;-8.45,.14,)|
Show InChI InChI=1S/C28H36N6O2/c1-16(2)24-26(19-11-23(35-5)28-29-15-30-34(28)12-19)31-22-10-17(3)25(32-27(22)24)18-6-8-20(9-7-18)33(4)21-13-36-14-21/h10-12,15-16,18,20-21,31H,6-9,13-14H2,1-5H3
PDB

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n/an/a 4.80n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible...


US Patent US10544143 (2020)


BindingDB Entry DOI: 10.7270/Q2QF8W80
More data for this
Ligand-Target Pair