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Record - 1 of 14   [TOP]
Compound IDNVIC0018
Compound Structure
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InhibitorTetrahydrofolic acid
SMILESC1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
PubChem ID 135444742
Drug Bank IDDB00116
ChemSpider ID82572
TargetAldehyde dehydrogenase 1 family, member l2
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)445.43
H-bond Acceptor12
H-bond Donor8
No. of Rotatable Bonds10
LogP-2.70
Topological Polar Surface Area (Å)207.27
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 2 of 14   [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 - 3 of 14   [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 - 4 of 14   [TOP]
Compound IDNVIC0049
Compound Structure
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InhibitorIron
SMILES[Fe]
PubChem ID 23925
Drug Bank IDDB01592
ChemSpider ID22368
TargetTransferrin receptor protein 1
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)55.85
H-bond Acceptor0
H-bond Donor0
No. of Rotatable Bonds0
LogP0.00
Topological Polar Surface Area (Å)0.00
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 5 of 14   [TOP]
Compound IDNVIC0050
Compound Structure
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Inhibitor1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1=CC(=CC=C1)CC2=NN(C3=NC=NC(=C23)N)C(C)(C)C
PubChem ID 24865390
Drug Bank IDDB08699
ChemSpider ID23976079
TargetCalcium/calmodulin-dependent protein kinase 2 delta
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)295.38
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bonds3
LogP4.64
Topological Polar Surface Area (Å)69.62
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 6 of 14   [TOP]
Compound IDNVIC0058
Compound Structure
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InhibitorDoxorubicin
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
PubChem ID 31703
Drug Bank IDDB00997
ChemSpider ID29400
TargetNADH dehydrogenase iron-sulfur protein 2
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)543.52
H-bond Acceptor12
H-bond Donor6
No. of Rotatable Bonds5
LogP-1.60
Topological Polar Surface Area (Å)206.07
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 7 of 14   [TOP]
Compound IDNVIC0068
Compound Structure
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InhibitorNADH
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
PubChem ID 439153
Drug Bank IDDB00157
ChemSpider ID388299
TargetFatty aldehyde dehydrogenase 2
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)665.44
H-bond Acceptor18
H-bond Donor8
No. of Rotatable Bonds11
LogP-5.30
Topological Polar Surface Area (Å)337.24
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 8 of 14   [TOP]
Compound IDNVIC0068
Compound Structure
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InhibitorNADH
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
PubChem ID 439153
Drug Bank IDDB00157
ChemSpider ID388299
TargetNADH dehydrogenase iron-sulfur protein 2
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)665.44
H-bond Acceptor18
H-bond Donor8
No. of Rotatable Bonds11
LogP-5.30
Topological Polar Surface Area (Å)337.24
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 9 of 14   [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 - 10 of 14   [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

                  
Record - 11 of 14   [TOP]
Compound IDNVIC0102
Compound Structure
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InhibitorBosutinib
SMILESCN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
PubChem ID 5328940
Drug Bank IDDB06616
ChemSpider ID4486102
TargetCalcium/calmodulin-dependent protein kinase 2 delta
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)530.45
H-bond Acceptor8
H-bond Donor1
No. of Rotatable Bonds9
LogP2.57
Topological Polar Surface Area (Å)82.88
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 12 of 14   [TOP]
Compound IDNVIC0113
Compound Structure
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InhibitorGallium nitrate
SMILES[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ga+3]
PubChem ID 61635
Drug Bank IDDB05260
ChemSpider ID55543
TargetTransferrin receptor protein 1
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)255.74
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bonds0
LogP0.00
Topological Polar Surface Area (Å)66.20
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 13 of 14   [TOP]
Compound IDNVIC0119
Compound Structure
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InhibitorGallium citrate Ga-67
SMILESC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3]
PubChem ID 65430
Drug Bank IDDB06784
ChemSpider ID58893
TargetTransferrin receptor protein 1
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)256.03
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds5
LogP-3.60
Topological Polar Surface Area (Å)140.62
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 14 of 14   [TOP]
Compound IDNVIC0130
Compound Structure
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Inhibitor3-Indolebutyric Acid
SMILESC1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
PubChem ID 8617
Drug Bank IDDB02740
ChemSpider ID8298
TargetMajor histocompatibility complex class I-c
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)203.24
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bonds4
LogP2.39
Topological Polar Surface Area (Å)53.09
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com