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Record - 1 of 14   [TOP]
Compound IDNVIC0022
Compound Structure
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Inhibitor5'-Deoxy-5'-(Methylthio)-Tubercidin
PubChem ID 188350
Drug Bank IDDB02933
ChemSpider ID 163705
SMILESCSCC1C(C(C(O1)N2C=CC3=C(N=CN=C32)N)O)O
Molecular Weight (in g/mol)296.345
TargetMethylthioadenosine phosphorylase
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeExperimental
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count3
XLogP0.05
PSA131.72
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 2 of 14   [TOP]
Compound IDNVIC0085
Compound Structure
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Inhibitor5'-S-methyl-5'-thioadenosine
PubChem ID 439176
Drug Bank IDDB02282
ChemSpider ID 388321
SMILESCSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Molecular Weight (in g/mol)297.334
TargetMethylthioadenosine phosphorylase
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeExperimental
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count3
XLogP-0.4
PSA144.61
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 3 of 14   [TOP]
Compound IDNVIC0086
Compound Structure
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InhibitorBosutinib
PubChem ID 5328940
Drug Bank IDDB06616
ChemSpider ID 4486102
SMILESCN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
Molecular Weight (in g/mol)530.446
TargetCalcium/calmodulin-dependent protein kinase 2 delta
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved drug group
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor8
H-bond Donor1
No. of Rotatable Bond Count9
XLogP2.57
PSA82.88
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 4 of 14   [TOP]
Compound IDNVIC0087
Compound Structure
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Inhibitor1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]
PubChem ID 24865390
Drug Bank IDDB08699
ChemSpider ID 23976079
SMILESCC1=CC(=CC=C1)CC2=NN(C3=NC=NC(=C23)N)C(C)(C)C
Molecular Weight (in g/mol)295.382
TargetCalcium/calmodulin-dependent protein kinase 2 delta
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeExperimental
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bond Count3
XLogP4.64
PSA69.62
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 5 of 14   [TOP]
Compound IDNVIC0088
Compound Structure
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Inhibitor3-Indolebutyric Acid
PubChem ID 8617
Drug Bank IDDB02740
ChemSpider ID 8298
SMILESC1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Molecular Weight (in g/mol)203.237
TargetMajor histocompatibility complex class I-c
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeExperimental
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count4
XLogP2.39
PSA53.09
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 6 of 14   [TOP]
Compound IDNVIC0089
Compound Structure
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InhibitorTetrahydrofolic acid
PubChem ID 135444742
Drug Bank IDDB00116
ChemSpider ID 82572
SMILESC1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Molecular Weight (in g/mol)445.429
TargetAldehyde dehydrogenase 1 family, member l2
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor12
H-bond Donor8
No. of Rotatable Bond Count10
XLogP-2.7
PSA207.27
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 7 of 14   [TOP]
Compound IDNVIC0090
Compound Structure
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InhibitorNADH
PubChem ID 439153
Drug Bank IDDB00157
ChemSpider ID 388299
SMILES1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Molecular Weight (in g/mol)665.441
TargetFatty aldehyde dehydrogenase 2
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeNutraceutical
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor18
H-bond Donor8
No. of Rotatable Bond Count11
XLogP-5.3
PSA337.24
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 8 of 14   [TOP]
Compound IDNVIC0090
Compound Structure
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InhibitorNADH
PubChem ID 439153
Drug Bank IDDB00157
ChemSpider ID 388299
SMILES1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Molecular Weight (in g/mol)665.441
TargetNADH dehydrogenase iron-sulfur protein 2
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeNutraceutical
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor18
H-bond Donor8
No. of Rotatable Bond Count11
XLogP-5.3
PSA337.24
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 9 of 14   [TOP]
Compound IDNVIC0091
Compound Structure
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InhibitorGallium nitrate
PubChem ID 61635
Drug Bank IDDB05260
ChemSpider ID 55543
SMILES[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ga+3]
Molecular Weight (in g/mol)255.738
TargetTransferrin receptor protein 1
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved, investigational
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count0
XLogP0
PSA66.20
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 10 of 14   [TOP]
Compound IDNVIC0092
Compound Structure
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InhibitorGallium citrate Ga-67
PubChem ID 65430
Drug Bank IDDB06784
ChemSpider ID 58893
SMILESC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3]
Molecular Weight (in g/mol)256.027
TargetTransferrin receptor protein 1
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count5
XLogP-3.6
PSA140.62
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 11 of 14   [TOP]
Compound IDNVIC0093
Compound Structure
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InhibitorIron
PubChem ID 23925
Drug Bank IDDB01592
ChemSpider ID 22368
SMILES[Fe]
Molecular Weight (in g/mol)55.845
TargetTransferrin receptor protein 1
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor
H-bond Donor
No. of Rotatable Bond Count0
XLogP0
PSA0.00
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 12 of 14   [TOP]
Compound IDNVIC0094
Compound Structure
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InhibitorDoxorubicin
PubChem ID 31703
Drug Bank IDDB00997
ChemSpider ID 29400
SMILESCC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
Molecular Weight (in g/mol)543.519
TargetNADH dehydrogenase iron-sulfur protein 2
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved, investigational
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor12
H-bond Donor6
No. of Rotatable Bond Count5
XLogP-1.6
PSA206.07
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 13 of 14   [TOP]
Compound IDNVIC0095
Compound Structure
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InhibitorAdenine
PubChem ID 190
Drug Bank IDDB00173
ChemSpider ID 185
SMILESC1=NC2=NC=NC(=C2N1)N
Molecular Weight (in g/mol)135.126
TargetMethylthioadenosine phosphorylase
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeApproved,Nutraceutical
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor2
H-bond Donor2
No. of Rotatable Bond Count0
XLogP-0.6
PSA80.48
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com

                  
Record - 14 of 14   [TOP]
Compound IDNVIC0096
Compound Structure
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InhibitorFormycin
PubChem ID 447199
Drug Bank IDDB02281
ChemSpider ID 394361
SMILESC1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O
Molecular Weight (in g/mol)267.241
TargetMethylthioadenosine phosphorylase
Assay Type
Assay Description
Assay Source
Cell Type
OutcomeExperimental
IC50 (in nM)
EC50 (in nM)
H-bond Acceptor6
H-bond Donor5
No. of Rotatable Bond Count2
XLogP-1.8
PSA150.40
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
PubMed ID [Source Literature] 28904190
Curatorkanikatuteja@gmail.com