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Patent code US10780090

Compile Data Set for Download or QSAR

Found 537 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
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462812
PNG
(US10780090, Compound I-139 | [(1R,2S,4R)-4-{[5-(4,...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2ccccc2)c(Cc2ccccc2)o1
Show InChI InChI=1S/C29H30N4O6S/c30-40(36,37)38-17-22-13-23(15-25(22)34)33-29-24(16-31-18-32-29)28(35)27-14-21(11-19-7-3-1-4-8-19)26(39-27)12-20-9-5-2-6-10-20/h1-10,14,16,18,22-23,25,34H,11-13,15,17H2,(H2,30,36,37)(H,31,32,33)/t22-,23-,25+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462754
PNG
(US10780090, Compound I-88 | [(1R,2S,4R)-4-({5-[(4-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2ccccc2)cs1
Show InChI InChI=1S/C22H24N4O5S2/c23-33(29,30)31-11-16-8-17(9-19(16)27)26-22-18(10-24-13-25-22)21(28)20-7-15(12-32-20)6-14-4-2-1-3-5-14/h1-5,7,10,12-13,16-17,19,27H,6,8-9,11H2,(H2,23,29,30)(H,24,25,26)/t16-,17-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462759
PNG
(US10780090, Compound I-91 | {(1R,2S,4R)-2-hydroxy-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(COc2ccccc2)cs1
Show InChI InChI=1S/C22H24N4O6S2/c23-34(29,30)32-11-15-7-16(8-19(15)27)26-22-18(9-24-13-25-22)21(28)20-6-14(12-33-20)10-31-17-4-2-1-3-5-17/h1-6,9,12-13,15-16,19,27H,7-8,10-11H2,(H2,23,29,30)(H,24,25,26)/t15-,16-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462712
PNG
(US10780090, Compound I-48 | [(1R,2S,4R)-4-{[5-({5-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@H](O)c2cc(Cl)ccc2F)c(Cl)s1
Show InChI InChI=1S/C22H21Cl2FN4O6S2/c23-11-1-2-16(25)13(4-11)19(31)14-6-18(36-21(14)24)20(32)15-7-27-9-28-22(15)29-12-3-10(17(30)5-12)8-35-37(26,33)34/h1-2,4,6-7,9-10,12,17,19,30-31H,3,5,8H2,(H2,26,33,34)(H,27,28,29)/t10-,12-,17+,19-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462713
PNG
(US10780090, Compound I-49 | [(1R,2S,4R)-4-{[5-({5-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@@H](O)c2cc(Cl)ccc2F)c(Cl)s1
Show InChI InChI=1S/C22H21Cl2FN4O6S2/c23-11-1-2-16(25)13(4-11)19(31)14-6-18(36-21(14)24)20(32)15-7-27-9-28-22(15)29-12-3-10(17(30)5-12)8-35-37(26,33)34/h1-2,4,6-7,9-10,12,17,19,30-31H,3,5,8H2,(H2,26,33,34)(H,27,28,29)/t10-,12-,17+,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462715
PNG
(US10780090, Compound I-51 | US10780090, Compound I...)
Show SMILES Cc1sc(cc1Cc1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C23H25ClN4O5S2/c1-13-15(5-14-3-2-4-17(24)6-14)8-21(34-13)22(30)19-10-26-12-27-23(19)28-18-7-16(20(29)9-18)11-33-35(25,31)32/h2-4,6,8,10,12,16,18,20,29H,5,7,9,11H2,1H3,(H2,25,31,32)(H,26,27,28)/t16-,18-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462717
PNG
(US10780090, Compound I-53 | [(1R,2S,4R)-4-{[5-({4-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2cccc(Br)n2)cs1
Show InChI InChI=1S/C21H22BrN5O5S2/c22-19-3-1-2-14(26-19)4-12-5-18(33-10-12)20(29)16-8-24-11-25-21(16)27-15-6-13(17(28)7-15)9-32-34(23,30)31/h1-3,5,8,10-11,13,15,17,28H,4,6-7,9H2,(H2,23,30,31)(H,24,25,27)/t13-,15-,17+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462782
PNG
(US10780090, Compound I-112 | {(1R,2S,4R)-4-[(5-{[4...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2cccc(Br)c2)c(Cl)s1
Show InChI InChI=1S/C22H22BrClN4O5S2/c23-15-3-1-2-12(5-15)4-13-7-19(34-21(13)24)20(30)17-9-26-11-27-22(17)28-16-6-14(18(29)8-16)10-33-35(25,31)32/h1-3,5,7,9,11,14,16,18,29H,4,6,8,10H2,(H2,25,31,32)(H,26,27,28)/t14-,16-,18+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462786
PNG
(US10780090, Compound I-116 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@]1(CCCO1)C1=CCCCC1
Show InChI InChI=1S/C25H32N4O6S2/c26-37(32,33)35-13-16-9-19(11-21(16)30)29-24-20(12-27-15-28-24)23(31)22-10-18(14-36-22)25(7-4-8-34-25)17-5-2-1-3-6-17/h5,10,12,14-16,19,21,30H,1-4,6-9,11,13H2,(H2,26,32,33)(H,27,28,29)/t16-,19-,21+,25+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462767
PNG
(US10780090, Compound I-99 | {(1R,2R,3R,4R)-3-fluor...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(I)c3)cs2)[C@@H](F)[C@@H]1O
Show InChI InChI=1S/C22H22FIN4O5S2/c23-19-17(7-14(20(19)29)9-33-35(25,31)32)28-22-16(8-26-11-27-22)21(30)18-6-13(10-34-18)4-12-2-1-3-15(24)5-12/h1-3,5-6,8,10-11,14,17,19-20,29H,4,7,9H2,(H2,25,31,32)(H,26,27,28)/t14-,17-,19-,20-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462769
PNG
(US10780090, Compound I-101 | {(1R,2R,3R,4R)-4-[(5-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Br)c3)cs2)[C@@H](F)[C@@H]1O
Show InChI InChI=1S/C22H22BrFN4O5S2/c23-15-3-1-2-12(5-15)4-13-6-18(34-10-13)21(30)16-8-26-11-27-22(16)28-17-7-14(20(29)19(17)24)9-33-35(25,31)32/h1-3,5-6,8,10-11,14,17,19-20,29H,4,7,9H2,(H2,25,31,32)(H,26,27,28)/t14-,17-,19-,20-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462699
PNG
(US10780090, Compound I-41 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2cccc(Cl)c2)c(s1)[C@@H]1CCCO1
Show InChI InChI=1S/C26H29ClN4O6S2/c27-18-4-1-3-15(8-18)7-16-10-23(38-25(16)22-5-2-6-36-22)24(33)20-12-29-14-30-26(20)31-19-9-17(21(32)11-19)13-37-39(28,34)35/h1,3-4,8,10,12,14,17,19,21-22,32H,2,5-7,9,11,13H2,(H2,28,34,35)(H,29,30,31)/t17-,19-,21+,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462982
PNG
(US10780090, Compound I-272a | US10780090, Compound...)
Show SMILES Cc1oc(cc1[C@@H]1OCCc2ccccc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H28N4O7S/c1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33/h2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29)/t16-,17-,21+,24-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462992
PNG
(US10780090, Compound I-277 | US10780090, Compound ...)
Show SMILES Cc1sc(cc1[C@@H]1OCCc2ccc(cc12)C1CC1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C28H32N4O6S2/c1-15-21(27-22-9-18(16-2-3-16)5-4-17(22)6-7-37-27)11-25(39-15)26(34)23-12-30-14-31-28(23)32-20-8-19(24(33)10-20)13-38-40(29,35)36/h4-5,9,11-12,14,16,19-20,24,27,33H,2-3,6-8,10,13H2,1H3,(H2,29,35,36)(H,30,31,32)/t19-,20-,24+,27+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462985
PNG
(US10780090, Compound I-274 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1NCCc2ccc(Cl)cc12
Show InChI InChI=1S/C24H26ClN5O5S2/c25-16-2-1-13-3-4-28-22(18(13)7-16)15-6-21(36-11-15)23(32)19-9-27-12-29-24(19)30-17-5-14(20(31)8-17)10-35-37(26,33)34/h1-2,6-7,9,11-12,14,17,20,22,28,31H,3-5,8,10H2,(H2,26,33,34)(H,27,29,30)/t14-,17-,20+,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462938
PNG
(US10780090, Compound I-256 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@H]2NCCc3ccc(Cl)cc23)c(Cl)s1
Show InChI InChI=1S/C24H25Cl2N5O5S2/c25-14-2-1-12-3-4-29-21(16(12)6-14)17-8-20(37-23(17)26)22(33)18-9-28-11-30-24(18)31-15-5-13(19(32)7-15)10-36-38(27,34)35/h1-2,6,8-9,11,13,15,19,21,29,32H,3-5,7,10H2,(H2,27,34,35)(H,28,30,31)/t13-,15-,19+,21+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462955
PNG
(US10780090, Compound I-262 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@@H]2NCc3ccc(Cl)cc23)c(Cl)s1
Show InChI InChI=1S/C23H23Cl2N5O5S2/c24-13-2-1-11-7-28-20(15(11)4-13)16-6-19(36-22(16)25)21(32)17-8-27-10-29-23(17)30-14-3-12(18(31)5-14)9-35-37(26,33)34/h1-2,4,6,8,10,12,14,18,20,28,31H,3,5,7,9H2,(H2,26,33,34)(H,27,29,30)/t12-,14-,18+,20-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462674
PNG
(US10780090, Compound I-28 | US10780090, Compound I...)
Show SMILES C[C@](N)(c1csc(c1)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O)c1cccc(Br)c1
Show InChI InChI=1S/C23H26BrN5O6S2/c1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34/h2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29)/t12-,17-,19-,21+,23-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462668
PNG
(US10780090, Compound I-25 | US10780090, Compound I...)
Show SMILES N[C@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O)c1cccc(Br)c1
Show InChI InChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-7-27-9-28-22(14)29-15-5-11(18(30)20(15)32)8-35-37(26,33)34/h1-4,6-7,9,11,15,17-18,20,30,32H,5,8,25H2,(H2,26,33,34)(H,27,28,29)/t11-,15-,17+,18-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462668
PNG
(US10780090, Compound I-25 | US10780090, Compound I...)
Show SMILES N[C@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O)c1cccc(Br)c1
Show InChI InChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-7-27-9-28-22(14)29-15-5-11(18(30)20(15)32)8-35-37(26,33)34/h1-4,6-7,9,11,15,17-18,20,30,32H,5,8,25H2,(H2,26,33,34)(H,27,28,29)/t11-,15-,17+,18-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462668
PNG
(US10780090, Compound I-25 | US10780090, Compound I...)
Show SMILES N[C@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O)c1cccc(Br)c1
Show InChI InChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-7-27-9-28-22(14)29-15-5-11(18(30)20(15)32)8-35-37(26,33)34/h1-4,6-7,9,11,15,17-18,20,30,32H,5,8,25H2,(H2,26,33,34)(H,27,28,29)/t11-,15-,17+,18-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462672
PNG
(US10780090, Compound I-27a | US10780090, Compound ...)
Show SMILES C[C@@](N)(c1csc(c1)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O)c1cccc(Br)c1
Show InChI InChI=1S/C23H26BrN5O6S2/c1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34/h2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29)/t12-,17-,19-,21+,23+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462826
PNG
(US10780090, Compound I-151b | US10780090, Compound...)
Show SMILES Cc1sc(cc1[C@H]1OCCc2ccccc12)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H28N4O7S2/c1-13-17(24-16-5-3-2-4-14(16)6-7-35-24)9-20(37-13)22(31)18-10-27-12-28-25(18)29-19-8-15(21(30)23(19)32)11-36-38(26,33)34/h2-5,9-10,12,15,19,21,23-24,30,32H,6-8,11H2,1H3,(H2,26,33,34)(H,27,28,29)/t15-,19-,21-,23+,24+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463004
PNG
(US10780090, Compound I-281 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@H]1OCC2(CC2)c2ccccc12
Show InChI InChI=1S/C26H28N4O6S2/c27-38(33,34)36-11-15-7-17(9-21(15)31)30-25-19(10-28-14-29-25)23(32)22-8-16(12-37-22)24-18-3-1-2-4-20(18)26(5-6-26)13-35-24/h1-4,8,10,12,14-15,17,21,24,31H,5-7,9,11,13H2,(H2,27,33,34)(H,28,29,30)/t15-,17-,21+,24-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463004
PNG
(US10780090, Compound I-281 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@H]1OCC2(CC2)c2ccccc12
Show InChI InChI=1S/C26H28N4O6S2/c27-38(33,34)36-11-15-7-17(9-21(15)31)30-25-19(10-28-14-29-25)23(32)22-8-16(12-37-22)24-18-3-1-2-4-20(18)26(5-6-26)13-35-24/h1-4,8,10,12,14-15,17,21,24,31H,5-7,9,11,13H2,(H2,27,33,34)(H,28,29,30)/t15-,17-,21+,24-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463015
PNG
(US10780090, Compound I-285 | US10780090, Compound ...)
Show SMILES Cc1sc(cc1[C@@H]1OCCc2cccnc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C24H27N5O6S2/c1-13-17(23-21-14(4-6-34-23)3-2-5-27-21)9-20(36-13)22(31)18-10-26-12-28-24(18)29-16-7-15(19(30)8-16)11-35-37(25,32)33/h2-3,5,9-10,12,15-16,19,23,30H,4,6-8,11H2,1H3,(H2,25,32,33)(H,26,28,29)/t15-,16-,19+,23+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463021
PNG
(US10780090, Compound I-287 | US10780090, Compound ...)
Show SMILES Cc1nc2[C@@H](OCCc2s1)c1cc(sc1C)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C23H27N5O6S3/c1-11-15(22-20-18(3-4-33-22)36-12(2)27-20)7-19(35-11)21(30)16-8-25-10-26-23(16)28-14-5-13(17(29)6-14)9-34-37(24,31)32/h7-8,10,13-14,17,22,29H,3-6,9H2,1-2H3,(H2,24,31,32)(H,25,26,28)/t13-,14-,17+,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463057
PNG
(US10780090, Compound I-302 | [(1R,2R,3S,4R)-4-{[5-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@H]3NCCc4ccccc34)c(Cl)s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C24H26ClN5O6S2/c25-23-15(19-14-4-2-1-3-12(14)5-6-28-19)8-18(37-23)21(32)16-9-27-11-29-24(16)30-17-7-13(20(31)22(17)33)10-36-38(26,34)35/h1-4,8-9,11,13,17,19-20,22,28,31,33H,5-7,10H2,(H2,26,34,35)(H,27,29,30)/t13-,17-,19+,20-,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463060
PNG
(US10780090, Compound I-305 | US10780090, Compound ...)
Show SMILES Cc1nc2CCO[C@@H](c3cc(sc3C)C(=O)c3cncnc3N[C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)C3)c2s1
Show InChI InChI=1S/C23H27N5O6S3/c1-11-15(21-22-17(3-4-33-21)27-12(2)36-22)7-19(35-11)20(30)16-8-25-10-26-23(16)28-14-5-13(18(29)6-14)9-34-37(24,31)32/h7-8,10,13-14,18,21,29H,3-6,9H2,1-2H3,(H2,24,31,32)(H,25,26,28)/t13-,14-,18+,21+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463067
PNG
(US10780090, Compound I-308 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES CN1Cc2ccccc2[C@@H]1c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C24H27N5O5S2/c1-29-10-14-4-2-3-5-18(14)22(29)16-7-21(35-12-16)23(31)19-9-26-13-27-24(19)28-17-6-15(20(30)8-17)11-34-36(25,32)33/h2-5,7,9,12-13,15,17,20,22,30H,6,8,10-11H2,1H3,(H2,25,32,33)(H,26,27,28)/t15-,17-,20+,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463104
PNG
(US10780090, Compound I-339 | US10780090, Compound ...)
Show SMILES COc1ccc2CCO[C@@H](c3cc(sc3C)C(=O)c3cncnc3N[C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)C3)c2n1
Show InChI InChI=1S/C25H29N5O7S2/c1-13-17(24-22-14(5-6-36-24)3-4-21(30-22)35-2)9-20(38-13)23(32)18-10-27-12-28-25(18)29-16-7-15(19(31)8-16)11-37-39(26,33)34/h3-4,9-10,12,15-16,19,24,31H,5-8,11H2,1-2H3,(H2,26,33,34)(H,27,28,29)/t15-,16-,19+,24+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463121
PNG
(US10780090, Compound I-352 | {(1R,2R,3S,4R)-4-[(5-...)
Show SMILES Cc1sc(nc1Cc1cccc(Cl)c1)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H24ClN5O6S2/c1-11-16(6-12-3-2-4-14(23)5-12)28-22(35-11)19(30)15-8-25-10-26-21(15)27-17-7-13(18(29)20(17)31)9-34-36(24,32)33/h2-5,8,10,13,17-18,20,29,31H,6-7,9H2,1H3,(H2,24,32,33)(H,25,26,27)/t13-,17-,18-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463128
PNG
(US10780090, Compound I-356a | US10780090, Compound...)
Show SMILES Cc1nc2[C@@H](OCCn2c1C)c1cc(sc1C)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C24H30N6O6S2/c1-12-13(2)30-4-5-35-22(24(30)28-12)17-8-20(37-14(17)3)21(32)18-9-26-11-27-23(18)29-16-6-15(19(31)7-16)10-36-38(25,33)34/h8-9,11,15-16,19,22,31H,4-7,10H2,1-3H3,(H2,25,33,34)(H,26,27,29)/t15-,16-,19+,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463132
PNG
(US10780090, Compound I-359a | US10780090, Compound...)
Show SMILES Cc1sc(cc1[C@@H]1SCc2ccc(Cl)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C24H25ClN4O5S3/c1-12-17(23-18-5-15(25)3-2-13(18)10-35-23)7-21(36-12)22(31)19-8-27-11-28-24(19)29-16-4-14(20(30)6-16)9-34-37(26,32)33/h2-3,5,7-8,11,14,16,20,23,30H,4,6,9-10H2,1H3,(H2,26,32,33)(H,27,28,29)/t14-,16-,20+,23+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462820
PNG
(US10780090, Compound I-147 | [(1R,2S,4R)-4-({5-[(4...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(CSc2ccccc2Cl)cs1
Show InChI InChI=1S/C22H23ClN4O5S3/c23-17-3-1-2-4-19(17)33-10-13-5-20(34-11-13)21(29)16-8-25-12-26-22(16)27-15-6-14(18(28)7-15)9-32-35(24,30)31/h1-5,8,11-12,14-15,18,28H,6-7,9-10H2,(H2,24,30,31)(H,25,26,27)/t14-,15-,18+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462833
PNG
(US10780090, Compound I-156 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES CCOc1ccccc1OCc1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C24H28N4O7S2/c1-2-33-20-5-3-4-6-21(20)34-11-15-7-22(36-13-15)23(30)18-10-26-14-27-24(18)28-17-8-16(19(29)9-17)12-35-37(25,31)32/h3-7,10,13-14,16-17,19,29H,2,8-9,11-12H2,1H3,(H2,25,31,32)(H,26,27,28)/t16-,17-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462734
PNG
(US10780090, Compound I-68 | [(1R,2S,4R)-2-hydroxy-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(c(Cl)s1)[C@]1(CCO1)c1cccc(Cl)c1
Show InChI InChI=1S/C24H24Cl2N4O6S2/c25-15-3-1-2-14(7-15)24(4-5-35-24)18-9-20(37-22(18)26)21(32)17-10-28-12-29-23(17)30-16-6-13(19(31)8-16)11-36-38(27,33)34/h1-3,7,9-10,12-13,16,19,31H,4-6,8,11H2,(H2,27,33,34)(H,28,29,30)/t13-,16-,19+,24+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462740
PNG
(US10780090, Compound I-74 | [(1R,2S,4R)-2-hydroxy-...)
Show SMILES Cc1cnn(Cc2csc(c2)C(=O)c2cncnc2N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)C2)c1
Show InChI InChI=1S/C20H24N6O5S2/c1-12-5-24-26(7-12)8-13-2-18(32-10-13)19(28)16-6-22-11-23-20(16)25-15-3-14(17(27)4-15)9-31-33(21,29)30/h2,5-7,10-11,14-15,17,27H,3-4,8-9H2,1H3,(H2,21,29,30)(H,22,23,25)/t14-,15-,17+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462751
PNG
(US10780090, Compound I-85 | [(1R,2S,4R)-4-{[5-({5-...)
Show SMILES COc1ccccc1[C@@H](O)c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C23H25ClN4O7S2/c1-34-18-5-3-2-4-14(18)20(30)15-8-19(36-22(15)24)21(31)16-9-26-11-27-23(16)28-13-6-12(17(29)7-13)10-35-37(25,32)33/h2-5,8-9,11-13,17,20,29-30H,6-7,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t12-,13-,17+,20-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462756
PNG
(US10780090, Compound I-90 | US10780090, Compound I...)
Show SMILES CO[C@@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Cl)c1
Show InChI InChI=1S/C23H24Cl2N4O6S2/c1-34-21(12-3-2-4-14(24)5-12)16-8-19(36-22(16)25)20(31)17-9-27-11-28-23(17)29-15-6-13(18(30)7-15)10-35-37(26,32)33/h2-5,8-9,11,13,15,18,21,30H,6-7,10H2,1H3,(H2,26,32,33)(H,27,28,29)/t13-,15-,18+,21-/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462760
PNG
(US10780090, Compound I-92 | {(1R,2S,4R)-2-hydroxy-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cn2ccc3cccnc23)cs1
Show InChI InChI=1S/C23H24N6O5S2/c24-36(32,33)34-11-16-7-17(8-19(16)30)28-22-18(9-25-13-27-22)21(31)20-6-14(12-35-20)10-29-5-3-15-2-1-4-26-23(15)29/h1-6,9,12-13,16-17,19,30H,7-8,10-11H2,(H2,24,32,33)(H,25,27,28)/t16-,17-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462719
PNG
(US10780090, Compound I-55 | [(1R,2S,4R)-4-{[5-({4-...)
Show SMILES Cc1sc(cc1Cn1cc(Cl)cn1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C20H23ClN6O5S2/c1-11-12(7-27-8-14(21)5-25-27)3-18(33-11)19(29)16-6-23-10-24-20(16)26-15-2-13(17(28)4-15)9-32-34(22,30)31/h3,5-6,8,10,13,15,17,28H,2,4,7,9H2,1H3,(H2,22,30,31)(H,23,24,26)/t13-,15-,17+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462726
PNG
(US10780090, Compound I-60 | {(1R,2S,4R)-2-hydroxy-...)
Show SMILES Cc1cccc(Cc2csc(c2)C(=O)c2cncnc2N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)C2)c1
Show InChI InChI=1S/C23H26N4O5S2/c1-14-3-2-4-15(5-14)6-16-7-21(33-12-16)22(29)19-10-25-13-26-23(19)27-18-8-17(20(28)9-18)11-32-34(24,30)31/h2-5,7,10,12-13,17-18,20,28H,6,8-9,11H2,1H3,(H2,24,30,31)(H,25,26,27)/t17-,18-,20+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462779
PNG
(US10780090, Compound I-109 | {(1R,2S,4R)-2-hydroxy...)
Show SMILES Cc1sc(cc1Cn1cccn1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C20H24N6O5S2/c1-12-13(9-26-4-2-3-24-26)6-18(32-12)19(28)16-8-22-11-23-20(16)25-15-5-14(17(27)7-15)10-31-33(21,29)30/h2-4,6,8,11,14-15,17,27H,5,7,9-10H2,1H3,(H2,21,29,30)(H,22,23,25)/t14-,15-,17+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462783
PNG
(US10780090, Compound I-113 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2cccc(OC(F)F)c2)cs1
Show InChI InChI=1S/C23H24F2N4O6S2/c24-23(25)35-17-3-1-2-13(5-17)4-14-6-20(36-11-14)21(31)18-9-27-12-28-22(18)29-16-7-15(19(30)8-16)10-34-37(26,32)33/h1-3,5-6,9,11-12,15-16,19,23,30H,4,7-8,10H2,(H2,26,32,33)(H,27,28,29)/t15-,16-,19+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462787
PNG
(US10780090, Compound I-117 | US10780090, Compound ...)
Show SMILES C[C@H](c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Cl)c1
Show InChI InChI=1S/C23H25ClN4O5S2/c1-13(14-3-2-4-17(24)5-14)16-7-21(34-11-16)22(30)19-9-26-12-27-23(19)28-18-6-15(20(29)8-18)10-33-35(25,31)32/h2-5,7,9,11-13,15,18,20,29H,6,8,10H2,1H3,(H2,25,31,32)(H,26,27,28)/t13-,15+,18+,20-/m0/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462771
PNG
(US10780090, Compound I-103 | [(1R,2S,4R)-4-{[5-({5...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@H](O)c2ccc(Cl)s2)c(Cl)s1
Show InChI InChI=1S/C20H20Cl2N4O6S3/c21-16-2-1-14(33-16)17(28)11-5-15(34-19(11)22)18(29)12-6-24-8-25-20(12)26-10-3-9(13(27)4-10)7-32-35(23,30)31/h1-2,5-6,8-10,13,17,27-28H,3-4,7H2,(H2,23,30,31)(H,24,25,26)/t9-,10-,13+,17+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462699
PNG
(US10780090, Compound I-41 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2cccc(Cl)c2)c(s1)[C@@H]1CCCO1
Show InChI InChI=1S/C26H29ClN4O6S2/c27-18-4-1-3-15(8-18)7-16-10-23(38-25(16)22-5-2-6-36-22)24(33)20-12-29-14-30-26(20)31-19-9-17(21(32)11-19)13-37-39(28,34)35/h1,3-4,8,10,12,14,17,19,21-22,32H,2,5-7,9,11,13H2,(H2,28,34,35)(H,29,30,31)/t17-,19-,21+,22+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462978
PNG
(US10780090, Compound I-270 | US10780090, Compound ...)
Show SMILES Cc1oc(cc1[C@@H]1OCCc2ccc(Cl)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H27ClN4O7S/c1-13-18(24-19-7-16(26)3-2-14(19)4-5-35-24)9-22(37-13)23(32)20-10-28-12-29-25(20)30-17-6-15(21(31)8-17)11-36-38(27,33)34/h2-3,7,9-10,12,15,17,21,24,31H,4-6,8,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t15-,17-,21+,24+/m1/s1
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Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462984
PNG
(US10780090, Compound I-273 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1OCCc2cc(F)c(F)cc12
Show InChI InChI=1S/C24H24F2N4O6S2/c25-18-4-12-1-2-35-23(16(12)7-19(18)26)14-5-21(37-10-14)22(32)17-8-28-11-29-24(17)30-15-3-13(20(31)6-15)9-36-38(27,33)34/h4-5,7-8,10-11,13,15,20,23,31H,1-3,6,9H2,(H2,27,33,34)(H,28,29,30)/t13-,15-,20+,23+/m1/s1
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US Patent
n/an/a<10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
The SAE enzymatic reaction totals 50 μl and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 5 mM MgCl2, 0.5 μM ATP, 250 μM GSH, 0...


US Patent US10780090 (2020)

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Ligand-Target Pair
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* indicates data uncertainty>20%