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SMILES: Nc1ncnc2n(nc(SCc3ccccc3)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O

InChI Key: InChIKey=OJELGLQJHTUEFC-CNEMSGBDSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 475994   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475994
PNG
(US10865208, Compound I-52 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(SCc3ccccc3)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H20N6O6S2/c18-14-11-15(21-8-20-14)23(22-16(11)30-7-9-4-2-1-3-5-9)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h1-5,8,10,12-13,17,24-25H,6-7H2,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 35n/an/an/an/an/an/a



MILLENNIUM PHARMACEUTICALS, INC.

US Patent


Assay Description
The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM ...


US Patent US10865208 (2020)

More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475994
PNG
(US10865208, Compound I-52 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(SCc3ccccc3)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H20N6O6S2/c18-14-11-15(21-8-20-14)23(22-16(11)30-7-9-4-2-1-3-5-9)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h1-5,8,10,12-13,17,24-25H,6-7H2,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
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PC sid
UniChem
n/an/a 322n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475994
PNG
(US10865208, Compound I-52 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(SCc3ccccc3)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H20N6O6S2/c18-14-11-15(21-8-20-14)23(22-16(11)30-7-9-4-2-1-3-5-9)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h1-5,8,10,12-13,17,24-25H,6-7H2,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
Reactome pathway
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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
n/an/a 604n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475994
PNG
(US10865208, Compound I-52 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(SCc3ccccc3)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H20N6O6S2/c18-14-11-15(21-8-20-14)23(22-16(11)30-7-9-4-2-1-3-5-9)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h1-5,8,10,12-13,17,24-25H,6-7H2,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 23n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair