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Record - 1 of 6   [TOP]
Compound IDNVIC0028
Compound Structure
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InhibitorLactitol
SMILESOC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
PubChem ID 157355
Drug Bank IDDB12942
ChemSpider ID138481
Targetmatrix protein (NiV-M)
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 matrix protein (NiV-M)
Molecular Weight (in g/mol)344.31
H-bond Acceptor11
H-bond Donor9
No. of Rotatable Bonds8
LogP-5.76
Topological Polar Surface Area (Å)200.53
PUBMED ID38355980
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10866979/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 6   [TOP]
Compound IDNVIC0064
Compound Structure
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InhibitorIodixanol
SMILESCC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
PubChem ID 3724
Drug Bank IDDB01249
ChemSpider ID3593
TargetEphrin-B2
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 attachment glycoprotein (NiV-G)
Molecular Weight (in g/mol)1550.18
H-bond Acceptor21
H-bond Donor13
No. of Rotatable Bonds28
LogP-0.02
Topological Polar Surface Area (Å)339.09
PUBMED ID38355980
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10866979/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 6   [TOP]
Compound IDNVIC0064
Compound Structure
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InhibitorIodixanol
SMILESCC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
PubChem ID 3724
Drug Bank IDDB01249
ChemSpider ID3593
Targetmatrix protein (NiV-M)
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 matrix protein (NiV-M)
Molecular Weight (in g/mol)1550.18
H-bond Acceptor21
H-bond Donor13
No. of Rotatable Bonds28
LogP-0.02
Topological Polar Surface Area (Å)339.09
PUBMED ID38355980
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10866979/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 6   [TOP]
Compound IDNVIC0098
Compound Structure
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InhibitorRutin
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
PubChem ID 5280805
Drug Bank IDDB01698
ChemSpider ID4444362
Targetmatrix protein (NiV-M)
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 matrix protein (NiV-M)
Molecular Weight (in g/mol)610.52
H-bond Acceptor16
H-bond Donor10
No. of Rotatable Bonds6
LogP-1.69
Topological Polar Surface Area (Å)269.43
PUBMED ID38355980
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10866979/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 5 of 6   [TOP]
Compound IDNVIC0140
Compound Structure
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InhibitorIotrolan
SMILESCN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I
PubChem ID 3738
Drug Bank IDDB09487
ChemSpider ID3607
TargetEphrin-B2
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 attachment glycoprotein (NiV-G)
Molecular Weight (in g/mol)1626.23
H-bond Acceptor24
H-bond Donor16
No. of Rotatable Bonds30
LogP-2.33
Topological Polar Surface Area (Å)399.78
PUBMED ID38355980
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10866979/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 6 of 6   [TOP]
Compound IDNVIC0140
Compound Structure
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InhibitorIotrolan
SMILESCN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I
PubChem ID 3738
Drug Bank IDDB09487
ChemSpider ID3607
Targetmatrix protein (NiV-M)
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 matrix protein (NiV-M)
Molecular Weight (in g/mol)1626.23
H-bond Acceptor24
H-bond Donor16
No. of Rotatable Bonds30
LogP-2.33
Topological Polar Surface Area (Å)399.78
PUBMED ID38355980
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10866979/
Curator Email IDbhupender.thakur855@gmail.com