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Compile Data Set for Download or QSAR

Found 971 hits Enz. Inhib. hit(s) with all data for entry = 9146   
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
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463064
PNG
(US10780090, Compound I-307 | US10780090, Compound ...)
Show SMILES CN1CCc2ccc(Cl)cc2[C@H]1c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H28ClN5O5S2/c1-31-5-4-14-2-3-17(26)8-19(14)23(31)16-7-22(37-12-16)24(33)20-10-28-13-29-25(20)30-18-6-15(21(32)9-18)11-36-38(27,34)35/h2-3,7-8,10,12-13,15,18,21,23,32H,4-6,9,11H2,1H3,(H2,27,34,35)(H,28,29,30)/t15-,18-,21+,23-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463064
PNG
(US10780090, Compound I-307 | US10780090, Compound ...)
Show SMILES CN1CCc2ccc(Cl)cc2[C@H]1c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H28ClN5O5S2/c1-31-5-4-14-2-3-17(26)8-19(14)23(31)16-7-22(37-12-16)24(33)20-10-28-13-29-25(20)30-18-6-15(21(32)9-18)11-36-38(27,34)35/h2-3,7-8,10,12-13,15,18,21,23,32H,4-6,9,11H2,1H3,(H2,27,34,35)(H,28,29,30)/t15-,18-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463068
PNG
(US10780090, Compound I-309 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES Cc1cn2CCO[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/C23H28N6O6S2/c1-12-9-29-3-4-34-21(23(29)27-12)16-7-19(36-13(16)2)20(31)17-8-25-11-26-22(17)28-15-5-14(18(30)6-15)10-35-37(24,32)33/h7-9,11,14-15,18,21,30H,3-6,10H2,1-2H3,(H2,24,32,33)(H,25,26,28)/t14-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463069
PNG
(US10780090, Compound I-310 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@@H]2OCc3ccc(Cl)cc23)c(Cl)s1
Show InChI InChI=1S/C23H22Cl2N4O6S2/c24-13-2-1-11-8-34-21(15(11)4-13)16-6-19(36-22(16)25)20(31)17-7-27-10-28-23(17)29-14-3-12(18(30)5-14)9-35-37(26,32)33/h1-2,4,6-7,10,12,14,18,21,30H,3,5,8-9H2,(H2,26,32,33)(H,27,28,29)/t12-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463069
PNG
(US10780090, Compound I-310 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@@H]2OCc3ccc(Cl)cc23)c(Cl)s1
Show InChI InChI=1S/C23H22Cl2N4O6S2/c24-13-2-1-11-8-34-21(15(11)4-13)16-6-19(36-22(16)25)20(31)17-7-27-10-28-23(17)29-14-3-12(18(30)5-14)9-35-37(26,32)33/h1-2,4,6-7,10,12,14,18,21,30H,3,5,8-9H2,(H2,26,32,33)(H,27,28,29)/t12-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463072
PNG
(US10780090, Compound I-311a | US10780090, Compound...)
Show SMILES CN1CCc2ccc(Cl)cc2[C@@H]1c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H27Cl2N5O5S2/c1-32-5-4-13-2-3-15(26)7-17(13)22(32)18-9-21(38-24(18)27)23(34)19-10-29-12-30-25(19)31-16-6-14(20(33)8-16)11-37-39(28,35)36/h2-3,7,9-10,12,14,16,20,22,33H,4-6,8,11H2,1H3,(H2,28,35,36)(H,29,30,31)/t14-,16-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463074
PNG
(US10780090, Compound I-313 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES Cc1sc(cc1[C@@H]1OCCc2ccc(cc12)C#N)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C26H27N5O6S2/c1-14-19(25-20-6-15(10-27)2-3-16(20)4-5-36-25)9-23(38-14)24(33)21-11-29-13-30-26(21)31-18-7-17(22(32)8-18)12-37-39(28,34)35/h2-3,6,9,11,13,17-18,22,25,32H,4-5,7-8,12H2,1H3,(H2,28,34,35)(H,29,30,31)/t17-,18-,22+,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463075
PNG
(US10780090, Compound I-314 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1OCCCc2ccc(Cl)cc12
Show InChI InChI=1S/C25H27ClN4O6S2/c26-17-4-3-14-2-1-5-35-24(19(14)8-17)16-7-22(37-12-16)23(32)20-10-28-13-29-25(20)30-18-6-15(21(31)9-18)11-36-38(27,33)34/h3-4,7-8,10,12-13,15,18,21,24,31H,1-2,5-6,9,11H2,(H2,27,33,34)(H,28,29,30)/t15-,18-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463075
PNG
(US10780090, Compound I-314 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1OCCCc2ccc(Cl)cc12
Show InChI InChI=1S/C25H27ClN4O6S2/c26-17-4-3-14-2-1-5-35-24(19(14)8-17)16-7-22(37-12-16)23(32)20-10-28-13-29-25(20)30-18-6-15(21(31)9-18)11-36-38(27,33)34/h3-4,7-8,10,12-13,15,18,21,24,31H,1-2,5-6,9,11H2,(H2,27,33,34)(H,28,29,30)/t15-,18-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463078
PNG
(US10780090, Compound I-315 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES Cc1sc(cc1[C@@H]1OCCc2sc(nc12)C(F)(F)F)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C23H24F3N5O6S3/c1-10-13(20-18-16(2-3-36-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-7-28-9-29-21(14)30-12-4-11(15(32)5-12)8-37-40(27,34)35/h6-7,9,11-12,15,20,32H,2-5,8H2,1H3,(H2,27,34,35)(H,28,29,30)/t11-,12-,15+,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463079
PNG
(US10780090, Compound I-316 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES Cc1sc(cc1[C@@H]1OCCc2cnc(Cl)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C24H26ClN5O6S2/c1-12-16(23-17-7-21(25)28-8-13(17)2-3-35-23)6-20(37-12)22(32)18-9-27-11-29-24(18)30-15-4-14(19(31)5-15)10-36-38(26,33)34/h6-9,11,14-15,19,23,31H,2-5,10H2,1H3,(H2,26,33,34)(H,27,29,30)/t14-,15-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463080
PNG
(US10780090, Compound I-317 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES C[C@]1(OCCc2ccc(Cl)cc12)c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H27ClN4O6S2/c1-25(20-8-17(26)3-2-14(20)4-5-35-25)16-7-22(37-12-16)23(32)19-10-28-13-29-24(19)30-18-6-15(21(31)9-18)11-36-38(27,33)34/h2-3,7-8,10,12-13,15,18,21,31H,4-6,9,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t15-,18-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463081
PNG
(US10780090, Compound I-318 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES C[C@]1(NCCc2ccccc12)c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H29N5O5S2/c1-25(20-5-3-2-4-15(20)6-7-29-25)17-9-22(36-13-17)23(32)19-11-27-14-28-24(19)30-18-8-16(21(31)10-18)12-35-37(26,33)34/h2-5,9,11,13-14,16,18,21,29,31H,6-8,10,12H2,1H3,(H2,26,33,34)(H,27,28,30)/t16-,18-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463082
PNG
(US10780090, Compound I-319 | [(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]2NCCCc3ccccc23)c(Cl)s1
Show InChI InChI=1S/C25H28ClN5O5S2/c26-24-18(22-17-6-2-1-4-14(17)5-3-7-29-22)10-21(37-24)23(33)19-11-28-13-30-25(19)31-16-8-15(20(32)9-16)12-36-38(27,34)35/h1-2,4,6,10-11,13,15-16,20,22,29,32H,3,5,7-9,12H2,(H2,27,34,35)(H,28,30,31)/t15-,16-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463083
PNG
(US10780090, Compound I-320 | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1SCCc2ccc(Cl)cc12
Show InChI InChI=1S/C24H25ClN4O5S3/c25-16-2-1-13-3-4-35-23(18(13)7-16)15-6-21(36-11-15)22(31)19-9-27-12-28-24(19)29-17-5-14(20(30)8-17)10-34-37(26,32)33/h1-2,6-7,9,11-12,14,17,20,23,30H,3-5,8,10H2,(H2,26,32,33)(H,27,28,29)/t14-,17-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463086
PNG
(US10780090, Compound I-321 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES C[C@]1(NCCc2ccc(Cl)cc12)c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H28ClN5O5S2/c1-25(20-8-17(26)3-2-14(20)4-5-30-25)16-7-22(37-12-16)23(33)19-10-28-13-29-24(19)31-18-6-15(21(32)9-18)11-36-38(27,34)35/h2-3,7-8,10,12-13,15,18,21,30,32H,4-6,9,11H2,1H3,(H2,27,34,35)(H,28,29,31)/t15-,18-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463108
PNG
(US10780090, Compound I-342 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1OCC(=O)c2ccccc12
Show InChI InChI=1S/C24H24N4O7S2/c25-37(32,33)35-9-13-5-15(7-19(13)29)28-24-18(8-26-12-27-24)22(31)21-6-14(11-36-21)23-17-4-2-1-3-16(17)20(30)10-34-23/h1-4,6,8,11-13,15,19,23,29H,5,7,9-10H2,(H2,25,32,33)(H,26,27,28)/t13-,15-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463111
PNG
(US10780090, Compound I-344 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES Cc1sc(cc1[C@@H]1OCCn2c1nc1ccccc21)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C26H28N6O6S2/c1-14-17(24-26-31-19-4-2-3-5-20(19)32(26)6-7-37-24)10-22(39-14)23(34)18-11-28-13-29-25(18)30-16-8-15(21(33)9-16)12-38-40(27,35)36/h2-5,10-11,13,15-16,21,24,33H,6-9,12H2,1H3,(H2,27,35,36)(H,28,29,30)/t15-,16-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463113
PNG
(US10780090, Compound I-346 | [(1R,2S,4R)-4-{[5-({4...)
Show SMILES CCc1ccc2CCO[C@@H](c3cc(sc3C)C(=O)c3cncnc3N[C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)C3)c2c1
Show InChI InChI=1S/C27H32N4O6S2/c1-3-16-4-5-17-6-7-36-26(21(17)8-16)20-11-24(38-15(20)2)25(33)22-12-29-14-30-27(22)31-19-9-18(23(32)10-19)13-37-39(28,34)35/h4-5,8,11-12,14,18-19,23,26,32H,3,6-7,9-10,13H2,1-2H3,(H2,28,34,35)(H,29,30,31)/t18-,19-,23+,26+/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463114
PNG
(US10780090, Compound I-347 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES Cc1sc(cc1[C@@H]1OCCc2ccc(C)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C26H30N4O6S2/c1-14-3-4-16-5-6-35-25(20(16)7-14)19-10-23(37-15(19)2)24(32)21-11-28-13-29-26(21)30-18-8-17(22(31)9-18)12-36-38(27,33)34/h3-4,7,10-11,13,17-18,22,25,31H,5-6,8-9,12H2,1-2H3,(H2,27,33,34)(H,28,29,30)/t17-,18-,22+,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463115
PNG
(US10780090, Compound I-348 | [(1R,2S,4R)-2-hydroxy...)
Show SMILES Cc1sc(cc1[C@H]1OCCc2ccc(nc12)N1CCCC1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C28H34N6O6S2/c1-16-20(27-25-17(6-9-39-27)4-5-24(33-25)34-7-2-3-8-34)12-23(41-16)26(36)21-13-30-15-31-28(21)32-19-10-18(22(35)11-19)14-40-42(29,37)38/h4-5,12-13,15,18-19,22,27,35H,2-3,6-11,14H2,1H3,(H2,29,37,38)(H,30,31,32)/t18-,19-,22+,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463120
PNG
(US10780090, Compound I-351 | {(1R,2S,4R)-2-hydroxy...)
Show SMILES Cc1cccc(Cc2csc(n2)C(=O)c2cncnc2N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)C2)c1
Show InChI InChI=1S/C22H25N5O5S2/c1-13-3-2-4-14(5-13)6-17-11-33-22(27-17)20(29)18-9-24-12-25-21(18)26-16-7-15(19(28)8-16)10-32-34(23,30)31/h2-5,9,11-12,15-16,19,28H,6-8,10H2,1H3,(H2,23,30,31)(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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463122
PNG
(US10780090, Compound I-353 | {(1R,2S,4R)-4-[(5-{[4...)
Show SMILES Cc1sc(nc1Cc1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C22H24ClN5O5S2/c1-12-18(6-13-3-2-4-15(23)5-13)28-22(34-12)20(30)17-9-25-11-26-21(17)27-16-7-14(19(29)8-16)10-33-35(24,31)32/h2-5,9,11,14,16,19,29H,6-8,10H2,1H3,(H2,24,31,32)(H,25,26,27)/t14-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM463123
PNG
(US10780090, Compound I-354 | {(1R,2R,3S,4R)-4-[(5-...)
Show SMILES Cc1sc(nc1Cc1cccc(Br)c1)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H24BrN5O6S2/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462647
PNG
(US10780090, Compound I-14a | US10780090, Compound ...)
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(Cl)c1
Show InChI InChI=1S/C22H23Cl2N5O6S2/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462647
PNG
(US10780090, Compound I-14a | US10780090, Compound ...)
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(Cl)c1
Show InChI InChI=1S/C22H23Cl2N5O6S2/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462648
PNG
(US10780090, Compound I-15 | 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(Cl)c1
Show InChI InChI=1S/C22H23Cl2N5O6S2/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462648
PNG
(US10780090, Compound I-15 | 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(Cl)c1
Show InChI InChI=1S/C22H23Cl2N5O6S2/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462651
PNG
(US10780090, Compound I-16a | US10780090, Compound ...)
Show SMILES N[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/C22H23Cl2N5O5S2/c23-13-3-1-2-11(4-13)19(25)15-7-18(35-21(15)24)20(31)16-8-27-10-28-22(16)29-14-5-12(17(30)6-14)9-34-36(26,32)33/h1-4,7-8,10,12,14,17,19,30H,5-6,9,25H2,(H2,26,32,33)(H,27,28,29)/t12-,14-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462651
PNG
(US10780090, Compound I-16a | US10780090, Compound ...)
Show SMILES N[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/C22H23Cl2N5O5S2/c23-13-3-1-2-11(4-13)19(25)15-7-18(35-21(15)24)20(31)16-8-27-10-28-22(16)29-14-5-12(17(30)6-14)9-34-36(26,32)33/h1-4,7-8,10,12,14,17,19,30H,5-6,9,25H2,(H2,26,32,33)(H,27,28,29)/t12-,14-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462653
PNG
(US10780090, Compound I-17 | [(1R,2S,4R)-4-{[5-({4-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc([C@H](O)c2cccc(Br)c2)c(Cl)s1
Show InChI InChI=1S/C22H22BrClN4O6S2/c23-13-3-1-2-11(4-13)19(30)15-7-18(35-21(15)24)20(31)16-8-26-10-27-22(16)28-14-5-12(17(29)6-14)9-34-36(25,32)33/h1-4,7-8,10,12,14,17,19,29-30H,5-6,9H2,(H2,25,32,33)(H,26,27,28)/t12-,14-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462654
PNG
(US10780090, Compound I-18 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H](O)c1cccc(Br)c1
Show InChI InChI=1S/C22H23BrN4O6S2/c23-15-3-1-2-12(4-15)20(29)14-6-19(34-10-14)21(30)17-8-25-11-26-22(17)27-16-5-13(18(28)7-16)9-33-35(24,31)32/h1-4,6,8,10-11,13,16,18,20,28-29H,5,7,9H2,(H2,24,31,32)(H,25,26,27)/t13-,16-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462654
PNG
(US10780090, Compound I-18 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H](O)c1cccc(Br)c1
Show InChI InChI=1S/C22H23BrN4O6S2/c23-15-3-1-2-12(4-15)20(29)14-6-19(34-10-14)21(30)17-8-25-11-26-22(17)27-16-5-13(18(28)7-16)9-33-35(24,31)32/h1-4,6,8,10-11,13,16,18,20,28-29H,5,7,9H2,(H2,24,31,32)(H,25,26,27)/t13-,16-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462657
PNG
(US10780090, Compound I-19 | US10780090, Compound I...)
Show SMILES N[C@@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Br)n1
Show InChI InChI=1S/C21H22BrClN6O5S2/c22-17-3-1-2-14(29-17)18(24)12-6-16(35-20(12)23)19(31)13-7-26-9-27-21(13)28-11-4-10(15(30)5-11)8-34-36(25,32)33/h1-3,6-7,9-11,15,18,30H,4-5,8,24H2,(H2,25,32,33)(H,26,27,28)/t10-,11-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462657
PNG
(US10780090, Compound I-19 | US10780090, Compound I...)
Show SMILES N[C@@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Br)n1
Show InChI InChI=1S/C21H22BrClN6O5S2/c22-17-3-1-2-14(29-17)18(24)12-6-16(35-20(12)23)19(31)13-7-26-9-27-21(13)28-11-4-10(15(30)5-11)8-34-36(25,32)33/h1-3,6-7,9-11,15,18,30H,4-5,8,24H2,(H2,25,32,33)(H,26,27,28)/t10-,11-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462657
PNG
(US10780090, Compound I-19 | US10780090, Compound I...)
Show SMILES N[C@@H](c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Br)n1
Show InChI InChI=1S/C21H22BrClN6O5S2/c22-17-3-1-2-14(29-17)18(24)12-6-16(35-20(12)23)19(31)13-7-26-9-27-21(13)28-11-4-10(15(30)5-11)8-34-36(25,32)33/h1-3,6-7,9-11,15,18,30H,4-5,8,24H2,(H2,25,32,33)(H,26,27,28)/t10-,11-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462660
PNG
(US10780090, Compound I-20a | US10780090, Compound ...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H](O)c1cc(Br)ccc1F
Show InChI InChI=1S/C22H22BrFN4O6S2/c23-13-1-2-17(24)15(5-13)20(30)12-4-19(35-9-12)21(31)16-7-26-10-27-22(16)28-14-3-11(18(29)6-14)8-34-36(25,32)33/h1-2,4-5,7,9-11,14,18,20,29-30H,3,6,8H2,(H2,25,32,33)(H,26,27,28)/t11-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462662
PNG
(US10780090, Compound I-21 | [(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)c1cccc(Cl)c1
Show InChI InChI=1S/C25H27ClN4O6S2/c26-18-4-1-3-16(8-18)25(5-2-6-35-25)17-9-22(37-13-17)23(32)20-11-28-14-29-24(20)30-19-7-15(21(31)10-19)12-36-38(27,33)34/h1,3-4,8-9,11,13-15,19,21,31H,2,5-7,10,12H2,(H2,27,33,34)(H,28,29,30)/t15-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462677
PNG
(US10780090, Compound I-29 | US10780090, Compound I...)
Show SMILES Cc1sc(cc1[S@@](=O)c1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C22H23ClN4O6S3/c1-12-20(35(30)16-4-2-3-14(23)6-16)8-19(34-12)21(29)17-9-25-11-26-22(17)27-15-5-13(18(28)7-15)10-33-36(24,31)32/h2-4,6,8-9,11,13,15,18,28H,5,7,10H2,1H3,(H2,24,31,32)(H,25,26,27)/t13-,15-,18+,35+/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462677
PNG
(US10780090, Compound I-29 | US10780090, Compound I...)
Show SMILES Cc1sc(cc1[S@@](=O)c1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C22H23ClN4O6S3/c1-12-20(35(30)16-4-2-3-14(23)6-16)8-19(34-12)21(29)17-9-25-11-26-22(17)27-15-5-13(18(28)7-15)10-33-36(24,31)32/h2-4,6,8-9,11,13,15,18,28H,5,7,10H2,1H3,(H2,24,31,32)(H,25,26,27)/t13-,15-,18+,35+/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462677
PNG
(US10780090, Compound I-29 | US10780090, Compound I...)
Show SMILES Cc1sc(cc1[S@@](=O)c1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C22H23ClN4O6S3/c1-12-20(35(30)16-4-2-3-14(23)6-16)8-19(34-12)21(29)17-9-25-11-26-22(17)27-15-5-13(18(28)7-15)10-33-36(24,31)32/h2-4,6,8-9,11,13,15,18,28H,5,7,10H2,1H3,(H2,24,31,32)(H,25,26,27)/t13-,15-,18+,35+/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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462680
PNG
(US10780090, Compound I-30 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H](O)c1cccc(Cl)n1
Show InChI InChI=1S/C21H22ClN5O6S2/c22-18-3-1-2-15(27-18)19(29)12-5-17(34-9-12)20(30)14-7-24-10-25-21(14)26-13-4-11(16(28)6-13)8-33-35(23,31)32/h1-3,5,7,9-11,13,16,19,28-29H,4,6,8H2,(H2,23,31,32)(H,24,25,26)/t11-,13-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462680
PNG
(US10780090, Compound I-30 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H](O)c1cccc(Cl)n1
Show InChI InChI=1S/C21H22ClN5O6S2/c22-18-3-1-2-15(27-18)19(29)12-5-17(34-9-12)20(30)14-7-24-10-25-21(14)26-13-4-11(16(28)6-13)8-33-35(23,31)32/h1-3,5,7,9-11,13,16,19,28-29H,4,6,8H2,(H2,23,31,32)(H,24,25,26)/t11-,13-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462683
PNG
(US10780090, Compound I-31 | [(1R,2R,3S,4R)-4-{[5-(...)
Show SMILES C[C@](O)(c1coc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Cl)c1
Show InChI InChI=1S/C23H25ClN4O7S/c1-23(31,14-3-2-4-16(24)6-14)15-7-20(34-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-35-36(25,32)33/h2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t13-,17-,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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM462684
PNG
(US10780090, Compound I-32 | US10780090, Compound I...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@]1(CCCO1)c1ccccc1
Show InChI InChI=1S/C25H28N4O6S2/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/h1-3,5-6,10,12,14-16,19,21,30H,4,7-9,11,13H2,(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)


BindingDB Entry DOI: 10.7270/Q29Z980S
More data for this
Ligand-Target Pair
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