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SMILES: CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12

InChI Key: InChIKey=QYDKZZZPZVYXKY-DJLDLDEBSA-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 = 476126   
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))
BDBM476126
PNG
(US10865208, Compound I-181 | {(2R,3S,5R)-5-[4-amin...)
Show SMILES CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8+,9+/m0/s1
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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))
BDBM476126
PNG
(US10865208, Compound I-181 | {(2R,3S,5R)-5-[4-amin...)
Show SMILES CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8+,9+/m0/s1
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TBA



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


(Homo sapiens (Human))
BDBM476126
PNG
(US10865208, Compound I-181 | {(2R,3S,5R)-5-[4-amin...)
Show SMILES CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8+,9+/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/a 438n/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))
BDBM476126
PNG
(US10865208, Compound I-181 | {(2R,3S,5R)-5-[4-amin...)
Show SMILES CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8+,9+/m0/s1
Reactome pathway
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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
n/an/a 27n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair