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Record - 1 of 5   [TOP]
Compound IDNVIC0012
Compound Structure
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InhibitorGentianose
SMILESC(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
PubChem ID 117678
Drug Bank ID\N
ChemSpider ID105162
TargetNon-Structural Protein - C
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of Non-Structural Protein - C
Molecular Weight (in g/mol)504.44
H-bond Acceptor16
H-bond Donor11
No. of Rotatable Bonds8
LogP-7.57
Topological Polar Surface Area (Å)268.68
PUBMED ID37222609
Referencehttps://pubmed.ncbi.nlm.nih.gov/37222609/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 5   [TOP]
Compound IDNVIC0024
Compound Structure
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Inhibitor3-(beta-D-Glucopyranosyloxy)-8-(beta-D-glucopyranuronosyloxy)-3',4',5,7-tetrahydroxyflavone
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
PubChem ID 14887603
Drug Bank ID\N
ChemSpider ID\N
TargetNon-Structural Protein - C
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of Non-Structural Protein - C
Molecular Weight (in g/mol)656.50
H-bond Acceptor19
H-bond Donor12
No. of Rotatable Bonds7
LogP-3.27
Topological Polar Surface Area (Å)326.96
PUBMED ID37222609
Referencehttps://pubmed.ncbi.nlm.nih.gov/37222609/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 5   [TOP]
Compound IDNVIC0105
Compound Structure
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InhibitorManninotriose
SMILESC(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
PubChem ID 5461026
Drug Bank ID\N
ChemSpider ID4574400
TargetNon-Structural Protein - C
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of Non-Structural Protein - C
Molecular Weight (in g/mol)504.44
H-bond Acceptor16
H-bond Donor11
No. of Rotatable Bonds11
LogP-7.73
Topological Polar Surface Area (Å)276.52
PUBMED ID37222609
Referencehttps://pubmed.ncbi.nlm.nih.gov/37222609/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 5   [TOP]
Compound IDNVIC0109
Compound Structure
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InhibitorTriphosphopyridine nucleotide
SMILESC1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
PubChem ID 5885
Drug Bank IDDB03461
ChemSpider ID5674
TargetNon-Structural Protein - C
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of Non-Structural Protein - C
Molecular Weight (in g/mol)743.41
H-bond Acceptor23
H-bond Donor8
No. of Rotatable Bonds13
LogP-1.18
Topological Polar Surface Area (Å)397.05
PUBMED ID37222609
Referencehttps://pubmed.ncbi.nlm.nih.gov/37222609/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 5 of 5   [TOP]
Compound IDNVIC0133
Compound Structure
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Inhibitorfagopyritol B3
SMILESC(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4C(C(C(C(C4O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
PubChem ID 9896047
Drug Bank ID\N
ChemSpider ID30777084
TargetNon-Structural Protein - C
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of Non-Structural Protein - C
Molecular Weight (in g/mol)666.58
H-bond Acceptor21
H-bond Donor15
No. of Rotatable Bonds9
LogP-9.99
Topological Polar Surface Area (Å)358.83
PUBMED ID37222609
Referencehttps://pubmed.ncbi.nlm.nih.gov/37222609/
Curator Email IDbhupender.thakur855@gmail.com