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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'NEDD8-activating enzyme E1 regulatory subunit' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
BDBM50427034
PNG
(CHEMBL2322194)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1CCc2c1ncnc2N[C@H]1CCc2ccccc12
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)

More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens)
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
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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PC cid
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PubMed
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)

More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens)
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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CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens)
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
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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PubMed
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)

More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 regulatory subunit


(Homo sapiens)
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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair