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PubMed code 23360215

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))		BDBM50427034
PNG
(CHEMBL2322194)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1CCc2c1ncnc2N[C@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,12,14-15,18-19,27H,5-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin)

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))		BDBM50427035
PNG
(CHEMBL2017005)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCc4ccccc34)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin) in presence of ATP

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))		BDBM50427031
PNG
(CHEMBL2322197)
Show SMILES OC(=O)CNC(=O)CNC(=O)COc1ccc2nc3CCCn3c(=O)c2c1
Show InChI InChI=1S/C17H18N4O6/c22-14(19-8-16(24)25)7-18-15(23)9-27-10-3-4-12-11(6-10)17(26)21-5-1-2-13(21)20-12/h3-4,6H,1-2,5,7-9H2,(H,18,23)(H,19,22)(H,24,25)
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n/an/a 800n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin)-catalyzed NEDD8-Ubcl2 intermediate formation by densitometric analysis

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme 6


(Homo sapiens (Human))		BDBM50427035
PNG
(CHEMBL2017005)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCc4ccccc34)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
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n/an/a 920n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of UBA6 (unknown origin) in presence of ATP

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme 6


(Homo sapiens (Human))		BDBM50427034
PNG
(CHEMBL2322194)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1CCc2c1ncnc2N[C@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,12,14-15,18-19,27H,5-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of UBA6 (unknown origin)

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))		BDBM50240436
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-hydroxy-6-...)
Show SMILES CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant SAE1(unknown origin)-mediated SUMOylation of RanGAP1-C2

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))		BDBM50242188
PNG
(6-(8'Z-pentadecenyl)-salicylicacid | 6-[8'(Z)-pent...)
Show SMILES CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant SAE1(unknown origin)-mediated SUMOylation of RanGAP1-C2

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme 7


(Homo sapiens (Human))		BDBM50427035
PNG
(CHEMBL2017005)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCc4ccccc34)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of UBA7 (unknown origin) in presence of ATP

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))		BDBM50427032
PNG
(6,6''-Biapigenin | CHEMBL2322196)
Show SMILES Oc1ccc(cc1)-c1cc(O)c2c(cc(O)c(-c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)c2=O)o1 |(1,-46.28,;2.34,-47.05,;2.34,-48.59,;3.67,-49.36,;5.01,-48.59,;5,-47.04,;3.67,-46.28,;6.34,-49.36,;6.35,-50.9,;7.67,-51.67,;7.67,-53.21,;9.01,-50.9,;9.01,-49.36,;10.33,-48.59,;11.66,-49.35,;12.99,-48.58,;11.66,-50.89,;13,-51.66,;12.99,-53.2,;11.66,-53.97,;14.33,-53.97,;15.66,-53.19,;16.99,-53.96,;18.32,-53.19,;18.32,-51.65,;16.98,-50.87,;16.98,-49.33,;15.65,-51.65,;14.32,-50.89,;14.31,-49.35,;19.65,-53.96,;19.65,-55.5,;20.98,-56.27,;22.32,-55.5,;23.65,-56.27,;22.31,-53.95,;20.98,-53.19,;10.34,-51.66,;10.34,-53.2,;7.68,-48.58,)|
Show InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)21-9-17(33)25-23(39-21)11-19(35)27(29(25)37)28-20(36)12-24-26(30(28)38)18(34)10-22(40-24)14-3-7-16(32)8-4-14/h1-12,31-33,35-36,38H
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin) assessed as decrease in NEDD8-Ubcl2 formation

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))		BDBM50427035
PNG
(CHEMBL2017005)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCc4ccccc34)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of SAE (unknown origin) in presence of ATP

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))		BDBM50427034
PNG
(CHEMBL2322194)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1CCc2c1ncnc2N[C@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,12,14-15,18-19,27H,5-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of SAE (unknown origin)

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))		BDBM50427034
PNG
(CHEMBL2322194)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1CCc2c1ncnc2N[C@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C21H27N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,12,14-15,18-19,27H,5-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of ATG7 (unknown origin)

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))		BDBM50427033
PNG
(CHEMBL2322195 | Kerriamycin B)
Show SMILES C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@@H](C)O3)c(O)c2C1=O |r,c:21,23|
Show InChI InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(47)16-41(5,52)17-42(43,53)13-12-24-35(43)39(51)23-7-6-22(37(49)34(23)38(24)50)29-14-27(46)40(21(4)54-29)59-31-11-9-28(19(2)56-31)58-33-15-26(45)36(48)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36,40,44-46,48-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27+,28-,29+,31-,32-,33-,36+,40+,41-,42-,43-/m0/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged SAE1(unknown origin)-mediated SUMOylation of RanGAP1-C2 by immunoblotting analysis

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens (Human))		BDBM50427032
PNG
(6,6''-Biapigenin | CHEMBL2322196)
Show SMILES Oc1ccc(cc1)-c1cc(O)c2c(cc(O)c(-c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)c2=O)o1 |(1,-46.28,;2.34,-47.05,;2.34,-48.59,;3.67,-49.36,;5.01,-48.59,;5,-47.04,;3.67,-46.28,;6.34,-49.36,;6.35,-50.9,;7.67,-51.67,;7.67,-53.21,;9.01,-50.9,;9.01,-49.36,;10.33,-48.59,;11.66,-49.35,;12.99,-48.58,;11.66,-50.89,;13,-51.66,;12.99,-53.2,;11.66,-53.97,;14.33,-53.97,;15.66,-53.19,;16.99,-53.96,;18.32,-53.19,;18.32,-51.65,;16.98,-50.87,;16.98,-49.33,;15.65,-51.65,;14.32,-50.89,;14.31,-49.35,;19.65,-53.96,;19.65,-55.5,;20.98,-56.27,;22.32,-55.5,;23.65,-56.27,;22.31,-53.95,;20.98,-53.19,;10.34,-51.66,;10.34,-53.2,;7.68,-48.58,)|
Show InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)21-9-17(33)25-23(39-21)11-19(35)27(29(25)37)28-20(36)12-24-26(30(28)38)18(34)10-22(40-24)14-3-7-16(32)8-4-14/h1-12,31-33,35-36,38H
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of NAE (unknown origin)-catalyzed transthiolation of NEDD8 from NAE to Ubc12

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))		BDBM50427035
PNG
(CHEMBL2017005)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCc4ccccc34)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of ATG7 (unknown origin) in presence of ATP

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))		BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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Article
PubMed
n/an/a 4.50E+5n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of human SAE by fluorescence assay

J Med Chem 56: 2165-77 (2013)


Article DOI: 10.1021/jm301420b
BindingDB Entry DOI: 10.7270/Q29P32ZT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%