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Record - 1 of 4   [TOP]
Compound IDNVIC0038
Compound Structure
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Inhibitor5'-Deoxy-5'-(Methylthio)-Tubercidin
SMILESCSCC1C(C(C(O1)N2C=CC3=C(N=CN=C32)N)O)O
PubChem ID 188350
Drug Bank IDDB02933
ChemSpider ID163705
TargetMethylthioadenosine phosphorylase
Assay Type\N
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)296.35
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bonds3
LogP0.05
Topological Polar Surface Area (Å)131.72
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 2 of 4   [TOP]
Compound IDNVIC0039
Compound Structure
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InhibitorAdenine
SMILESC1=NC2=NC=NC(=C2N1)N
PubChem ID 190
Drug Bank IDDB00173
ChemSpider ID185
TargetMethylthioadenosine phosphorylase
Assay Type\N
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)135.13
H-bond Acceptor2
H-bond Donor2
No. of Rotatable Bonds0
LogP-0.60
Topological Polar Surface Area (Å)80.48
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 3 of 4   [TOP]
Compound IDNVIC0069
Compound Structure
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Inhibitor5'-S-methyl-5'-thioadenosine
SMILESCSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
PubChem ID 439176
Drug Bank IDDB02282
ChemSpider ID388321
TargetMethylthioadenosine phosphorylase
Assay Type\N
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)297.33
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bonds3
LogP-0.40
Topological Polar Surface Area (Å)144.61
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 4 of 4   [TOP]
Compound IDNVIC0081
Compound Structure
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InhibitorFormycin
SMILESC1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O
PubChem ID 447199
Drug Bank IDDB02281
ChemSpider ID394361
TargetMethylthioadenosine phosphorylase
Assay Type\N
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)267.24
H-bond Acceptor6
H-bond Donor5
No. of Rotatable Bonds2
LogP-1.80
Topological Polar Surface Area (Å)150.40
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com