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

InChI Key: InChIKey=DCMDVFZIMQIMKS-BHBWVORQSA-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 = 475969   
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))
BDBM475969
PNG
(US10865208, Compound I-27 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(OC(F)F)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H14F2N6O7S/c12-11(13)26-9-4-7(14)16-2-17-8(4)19(18-9)10-6(21)5(20)3(25-10)1-24-27(15,22)23/h2-3,5-6,10-11,20-21H,1H2,(H2,14,16,17)(H2,15,22,23)/t3-,5-,6-,10-/m1/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)


BindingDB Entry DOI: 10.7270/Q23B6366
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475969
PNG
(US10865208, Compound I-27 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(OC(F)F)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H14F2N6O7S/c12-11(13)26-9-4-7(14)16-2-17-8(4)19(18-9)10-6(21)5(20)3(25-10)1-24-27(15,22)23/h2-3,5-6,10-11,20-21H,1H2,(H2,14,16,17)(H2,15,22,23)/t3-,5-,6-,10-/m1/s1
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PC sid
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Article
PubMed
n/an/a 162n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115681
BindingDB Entry DOI: 10.7270/Q2M90DBR
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475969
PNG
(US10865208, Compound I-27 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(OC(F)F)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H14F2N6O7S/c12-11(13)26-9-4-7(14)16-2-17-8(4)19(18-9)10-6(21)5(20)3(25-10)1-24-27(15,22)23/h2-3,5-6,10-11,20-21H,1H2,(H2,14,16,17)(H2,15,22,23)/t3-,5-,6-,10-/m1/s1
Reactome pathway
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UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 479n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115681
BindingDB Entry DOI: 10.7270/Q2M90DBR
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM475969
PNG
(US10865208, Compound I-27 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(OC(F)F)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H14F2N6O7S/c12-11(13)26-9-4-7(14)16-2-17-8(4)19(18-9)10-6(21)5(20)3(25-10)1-24-27(15,22)23/h2-3,5-6,10-11,20-21H,1H2,(H2,14,16,17)(H2,15,22,23)/t3-,5-,6-,10-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 29n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115681
BindingDB Entry DOI: 10.7270/Q2M90DBR
More data for this
Ligand-Target Pair