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Patent code US10800804

Compile Data Set for Download or QSAR
Found 26 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Galectin-1


(Homo sapiens (Human))
BDBM468290
PNG
(3-{4-[(Butylamino)carbonyl]-1H-1,2,3-triazol-1-yl}...)
Show SMILES CCCCNC(=O)c1cn(nn1)C1C(O)[C@@H](CO)OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@@H]1O
Show InChI InChI=1S/C27H34F3N7O9S/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16?,17-,19+,20?,21+,22?,23?,24-,26+,27?/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468295
PNG
(3,3′-Dideoxy-3,3′-di-[4-(3-fluoropheny...)
Show SMILES OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cccc(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1
Show InChI InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20?,21?,22+,23?,24+,25-,26?,27+,28+/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468293
PNG
(US10800804, Example S20b)
Show SMILES CC(C)(C)c1ccc2c(C(=O)NC3C(O)[C@@H](CO)OC(S[C@@H]4OC(CO)[C@H](O)[C@@H](C4O)n4cc(nn4)-c4cccc(F)c4)[C@@H]3O)c3ccccc3cc2c1
Show InChI InChI=1S/C39H43FN4O9S/c1-39(2,3)22-11-12-25-21(14-22)13-19-7-4-5-10-24(19)29(25)36(51)41-30-32(47)27(17-45)52-37(34(30)49)54-38-35(50)31(33(48)28(18-46)53-38)44-16-26(42-43-44)20-8-6-9-23(40)15-20/h4-16,27-28,30-35,37-38,45-50H,17-18H2,1-3H3,(H,41,51)/t27-,28?,30?,31+,32?,33+,34-,35?,37?,38+/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468296
PNG
(3,3′-dideoxy-3,3′-di-[4-(3,4-difluorop...)
Show SMILES OCC1O[C@@H](SC2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H28F4N6O8S/c29-13-3-1-11(5-15(13)31)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-2-4-14(30)16(32)6-12/h1-8,19-28,39-44H,9-10H2/t19-,20?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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US Patent


Assay Description
The affinity of compounds 3a-c for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the in...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468298
PNG
(US10800804, Example 3c)
Show SMILES OCC1O[C@@H](SC2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C28H28F4N6O8S/c29-13-1-11(2-14(30)5-13)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-3-15(31)6-16(32)4-12/h1-8,19-28,39-44H,9-10H2/t19-,20?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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Assay Description
The affinity of compounds 3a-c for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the in...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468287
PNG
(3′-Deoxy-3-O-[(5,6-difluoro-2-oxo-3-chromeny...)
Show SMILES OC[C@H]1OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)C(OCc2cc3c(F)c(F)ccc3oc2=O)C1O
Show InChI InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19?,20-,22+,23+,24?,25?,26-,27?,29+,30?/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468288
PNG
(3′-Deoxy-3-O-[(5,6-difluoro-2-oxo-3-chromeny...)
Show SMILES OC[C@H]1OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)C(OCc2cc3c(F)c(F)ccc3oc2=O)C1O
Show InChI InChI=1S/C30H28F5N3O11S/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18?,19-,22+,23+,24?,25?,26-,27?,29+,30?/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468288
PNG
(3′-Deoxy-3-O-[(5,6-difluoro-2-oxo-3-chromeny...)
Show SMILES OC[C@H]1OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)C(OCc2cc3c(F)c(F)ccc3oc2=O)C1O
Show InChI InChI=1S/C30H28F5N3O11S/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18?,19-,22+,23+,24?,25?,26-,27?,29+,30?/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468293
PNG
(US10800804, Example S20b)
Show SMILES CC(C)(C)c1ccc2c(C(=O)NC3C(O)[C@@H](CO)OC(S[C@@H]4OC(CO)[C@H](O)[C@@H](C4O)n4cc(nn4)-c4cccc(F)c4)[C@@H]3O)c3ccccc3cc2c1
Show InChI InChI=1S/C39H43FN4O9S/c1-39(2,3)22-11-12-25-21(14-22)13-19-7-4-5-10-24(19)29(25)36(51)41-30-32(47)27(17-45)52-37(34(30)49)54-38-35(50)31(33(48)28(18-46)53-38)44-16-26(42-43-44)20-8-6-9-23(40)15-20/h4-16,27-28,30-35,37-38,45-50H,17-18H2,1-3H3,(H,41,51)/t27-,28?,30?,31+,32?,33+,34-,35?,37?,38+/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468296
PNG
(3,3′-dideoxy-3,3′-di-[4-(3,4-difluorop...)
Show SMILES OCC1O[C@@H](SC2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2ccc(F)c(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H28F4N6O8S/c29-13-3-1-11(5-15(13)31)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-2-4-14(30)16(32)6-12/h1-8,19-28,39-44H,9-10H2/t19-,20?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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Assay Description
The affinity of compounds 3a-c for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the in...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468297
PNG
(US10800804, Example 3b)
Show SMILES OCC1O[C@@H](SC2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C28H26F6N6O8S/c29-11-1-9(2-12(30)19(11)33)15-5-39(37-35-15)21-23(43)17(7-41)47-27(25(21)45)49-28-26(46)22(24(44)18(8-42)48-28)40-6-16(36-38-40)10-3-13(31)20(34)14(32)4-10/h1-6,17-18,21-28,41-46H,7-8H2/t17-,18?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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Assay Description
The affinity of compounds 3a-c for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the in...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468289
PNG
(3′-{4-[(Butylamino)carbonyl]-1H-1,2,3-triazo...)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)C(CO)O[C@@H](SC2O[C@H](CO)C(O)C(OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)C1O
Show InChI InChI=1S/C29H36F2N4O12S/c1-2-3-6-32-26(42)15-8-35(34-33-15)20-21(38)17(9-36)46-28(23(20)40)48-29-24(41)25(22(39)18(10-37)47-29)44-11-12-7-13-16(45-27(12)43)5-4-14(30)19(13)31/h4-5,7-8,17-18,20-25,28-29,36-41H,2-3,6,9-11H2,1H3,(H,32,42)/t17?,18-,20+,21+,22?,23?,24-,25?,28+,29?/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468291
PNG
(3,3′-Dideoxy-3′-[4-(3-fluorophenyl)-1H...)
Show SMILES COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)C(CO)O[C@@H](S[C@H]3O[C@H](CO)C(O)C(C3OC(C)=O)n3cc(nn3)-c3cccc(F)c3)C2O)c(F)c1F
Show InChI InChI=1S/C30H31F5N4O11S/c1-10(42)48-27-22(39-7-13(37-38-39)11-4-3-5-12(31)6-11)24(44)15(9-41)50-30(27)51-29-25(45)21(23(43)14(8-40)49-29)36-28(46)16-17(32)19(34)26(47-2)20(35)18(16)33/h3-7,14-15,21-25,27,29-30,40-41,43-45H,8-9H2,1-2H3,(H,36,46)/t14?,15-,21+,22?,23+,24?,25?,27?,29+,30-/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468294
PNG
(3,3′-Dideoxy-3-[4-(3,4,5-trifluorophenyl)-1H...)
Show SMILES OC[C@H]1OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)C(C1O)n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C28H29F3N6O8S/c29-14-6-13(7-15(30)20(14)31)17-9-37(35-33-17)22-24(41)19(11-39)45-28(26(22)43)46-27-25(42)21(23(40)18(10-38)44-27)36-8-16(32-34-36)12-4-2-1-3-5-12/h1-9,18-19,21-28,38-43H,10-11H2/t18-,19?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468294
PNG
(3,3′-Dideoxy-3-[4-(3,4,5-trifluorophenyl)-1H...)
Show SMILES OC[C@H]1OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@H](O)C(C1O)n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C28H29F3N6O8S/c29-14-6-13(7-15(30)20(14)31)17-9-37(35-33-17)22-24(41)19(11-39)45-28(26(22)43)46-27-25(42)21(23(40)18(10-38)44-27)36-8-16(32-34-36)12-4-2-1-3-5-12/h1-9,18-19,21-28,38-43H,10-11H2/t18-,19?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468295
PNG
(3,3′-Dideoxy-3,3′-di-[4-(3-fluoropheny...)
Show SMILES OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cccc(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1
Show InChI InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20?,21?,22+,23?,24+,25-,26?,27+,28+/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468295
PNG
(3,3′-Dideoxy-3,3′-di-[4-(3-fluoropheny...)
Show SMILES OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cccc(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1
Show InChI InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20?,21?,22+,23?,24+,25-,26?,27+,28+/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468295
PNG
(3,3′-Dideoxy-3,3′-di-[4-(3-fluoropheny...)
Show SMILES OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cccc(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1
Show InChI InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20?,21?,22+,23?,24+,25-,26?,27+,28+/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468287
PNG
(3′-Deoxy-3-O-[(5,6-difluoro-2-oxo-3-chromeny...)
Show SMILES OC[C@H]1OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)C(OCc2cc3c(F)c(F)ccc3oc2=O)C1O
Show InChI InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19?,20-,22+,23+,24?,25?,26-,27?,29+,30?/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468290
PNG
(3-{4-[(Butylamino)carbonyl]-1H-1,2,3-triazol-1-yl}...)
Show SMILES CCCCNC(=O)c1cn(nn1)C1C(O)[C@@H](CO)OC(S[C@@H]2OC(CO)[C@H](O)[C@@H](C2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)[C@@H]1O
Show InChI InChI=1S/C27H34F3N7O9S/c1-2-3-4-31-25(44)15-8-37(35-33-15)20-22(41)17(10-39)46-27(24(20)43)47-26-23(42)19(21(40)16(9-38)45-26)36-7-14(32-34-36)11-5-12(28)18(30)13(29)6-11/h5-8,16-17,19-24,26-27,38-43H,2-4,9-10H2,1H3,(H,31,44)/t16?,17-,19+,20?,21+,22?,23?,24-,26+,27?/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468297
PNG
(US10800804, Example 3b)
Show SMILES OCC1O[C@@H](SC2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cc(F)c(F)c(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C28H26F6N6O8S/c29-11-1-9(2-12(30)19(11)33)15-5-39(37-35-15)21-23(43)17(7-41)47-27(25(21)45)49-28-26(46)22(24(44)18(8-42)48-28)40-6-16(36-38-40)10-3-13(31)20(34)14(32)4-10/h1-6,17-18,21-28,41-46H,7-8H2/t17-,18?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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US Patent


Assay Description
The affinity of compounds 3a-c for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the in...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468289
PNG
(3′-{4-[(Butylamino)carbonyl]-1H-1,2,3-triazo...)
Show SMILES CCCCNC(=O)c1cn(nn1)[C@H]1[C@@H](O)C(CO)O[C@@H](SC2O[C@H](CO)C(O)C(OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)C1O
Show InChI InChI=1S/C29H36F2N4O12S/c1-2-3-6-32-26(42)15-8-35(34-33-15)20-21(38)17(9-36)46-28(23(20)40)48-29-24(41)25(22(39)18(10-37)47-29)44-11-12-7-13-16(45-27(12)43)5-4-14(30)19(13)31/h4-5,7-8,17-18,20-25,28-29,36-41H,2-3,6,9-11H2,1H3,(H,32,42)/t17?,18-,20+,21+,22?,23?,24-,25?,28+,29?/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468291
PNG
(3,3′-Dideoxy-3′-[4-(3-fluorophenyl)-1H...)
Show SMILES COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)C(CO)O[C@@H](S[C@H]3O[C@H](CO)C(O)C(C3OC(C)=O)n3cc(nn3)-c3cccc(F)c3)C2O)c(F)c1F
Show InChI InChI=1S/C30H31F5N4O11S/c1-10(42)48-27-22(39-7-13(37-38-39)11-4-3-5-12(31)6-11)24(44)15(9-41)50-30(27)51-29-25(45)21(23(43)14(8-40)49-29)36-28(46)16-17(32)19(34)26(47-2)20(35)18(16)33/h3-7,14-15,21-25,27,29-30,40-41,43-45H,8-9H2,1-2H3,(H,36,46)/t14?,15-,21+,22?,23+,24?,25?,27?,29+,30-/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468292
PNG
(3-(9-anthracene carboxamide)-3,3′-Dideoxy-3-...)
Show SMILES CC(C)(C)c1c2ccccc2c(C(=O)NC2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@@H](C3O)n3cc(nn3)-c3cccc(F)c3)[C@@H]2O)c2ccccc12
Show InChI InChI=1S/C39H43FN4O9S/c1-39(2,3)29-23-13-6-4-11-21(23)28(22-12-5-7-14-24(22)29)36(51)41-30-32(47)26(17-45)52-37(34(30)49)54-38-35(50)31(33(48)27(18-46)53-38)44-16-25(42-43-44)19-9-8-10-20(40)15-19/h4-16,26-27,30-35,37-38,45-50H,17-18H2,1-3H3,(H,41,51)/t26-,27?,30?,31+,32?,33+,34-,35?,37?,38+/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))
BDBM468298
PNG
(US10800804, Example 3c)
Show SMILES OCC1O[C@@H](SC2O[C@H](CO)C(O)C([C@H]2O)n2cc(nn2)-c2cc(F)cc(F)c2)C(O)[C@H]([C@H]1O)n1cc(nn1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C28H28F4N6O8S/c29-13-1-11(2-14(30)5-13)17-7-37(35-33-17)21-23(41)19(9-39)45-27(25(21)43)47-28-26(44)22(24(42)20(10-40)46-28)38-8-18(34-36-38)12-3-15(31)6-16(32)4-12/h1-8,19-28,39-44H,9-10H2/t19-,20?,21?,22+,23?,24+,25-,26?,27?,28+/m1/s1
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Assay Description
The affinity of compounds 3a-c for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the in...


US Patent US10800804 (2020)

More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))
BDBM468292
PNG
(3-(9-anthracene carboxamide)-3,3′-Dideoxy-3-...)
Show SMILES CC(C)(C)c1c2ccccc2c(C(=O)NC2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@@H](C3O)n3cc(nn3)-c3cccc(F)c3)[C@@H]2O)c2ccccc12
Show InChI InChI=1S/C39H43FN4O9S/c1-39(2,3)29-23-13-6-4-11-21(23)28(22-12-5-7-14-24(22)29)36(51)41-30-32(47)26(17-45)52-37(34(30)49)54-38-35(50)31(33(48)27(18-46)53-38)44-16-25(42-43-44)19-9-8-10-20(40)15-19/h4-16,26-27,30-35,37-38,45-50H,17-18H2,1-3H3,(H,41,51)/t26-,27?,30?,31+,32?,33+,34-,35?,37?,38+/m1/s1
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US Patent


Assay Description
The affinity of compounds S8a-c, S11, S16, S20a-b and S21 for galectins were determined by a fluorescence anisotropy assay where the compound was use...


US Patent US10800804 (2020)

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