× Home About Simple Search Query Builder Structure Search Browse Similarity with FDA Approved Small Molecule Drugs Similarity with COCONUT compounds Similarity with ZINC Lead-like compounds Priority Inhibitors Cluster Visualization Submission Useful Resources Downloads Contact Us
logo
☰
                  
Record - 1 of 45   [TOP]
Compound IDNVIC0002
Compound Structure
DOWNLOAD:
InhibitorCepharanthine
SMILESCN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3
PubChem ID 10206
Drug Bank IDDB16824
ChemSpider ID9791
Targetattachment glycoprotein (Niv-G)
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)606.71
H-bond Acceptor8
H-bond Donor0
No. of Rotatable Bonds2
LogP6.75
Topological Polar Surface Area (Å)61.86
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 45   [TOP]
Compound IDNVIC0003
Compound Structure
DOWNLOAD:
InhibitorComp11163
SMILESCC(=C)C1CC2=C(O1)C=CC3=C2NC(=O)C34CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6
PubChem ID 102224080
Drug Bank ID\N
ChemSpider ID\N
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)447.53
H-bond Acceptor7
H-bond Donor2
No. of Rotatable Bonds1
LogP2.84
Topological Polar Surface Area (Å)87.74
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 45   [TOP]
Compound IDNVIC0005
Compound Structure
DOWNLOAD:
InhibitorG3
SMILESO=C(CSC1=NN=NN1C1=CC=CC2=C1C=CC=C2)N1CCCC2=C1C=CC=C2
PubChem ID 1042364
Drug Bank ID\N
ChemSpider ID894998
Targetattachment glycoprotein (Niv-G)
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)401.49
H-bond Acceptor6
H-bond Donor0
No. of Rotatable Bonds5
LogP3.95
Topological Polar Surface Area (Å)89.21
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 45   [TOP]
Compound IDNVIC0007
Compound Structure
DOWNLOAD:
InhibitorComp4641
SMILESCC(C)CC1C(=O)N2C(N1)C3(CC4C(=O)NC(O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72
PubChem ID 10552917
Drug Bank ID\N
ChemSpider ID8728308
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)485.53
H-bond Acceptor9
H-bond Donor2
No. of Rotatable Bonds2
LogP2.97
Topological Polar Surface Area (Å)105.56
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 5 of 45   [TOP]
Compound IDNVIC0008
Compound Structure
DOWNLOAD:
Inhibitor7-chloro-3-(2-methoxyphenyl)-2(1H)-quinolone
SMILESCOC1=CC=CC=C1C2=CC3=C(C=C(C=C3)Cl)NC2=O
PubChem ID 10613168
Drug Bank ID\N
ChemSpider ID\N
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 Ephrin-B2
Molecular Weight (in g/mol)285.72
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bonds2
LogP3.86
Topological Polar Surface Area (Å)42.09
PUBMED ID37442011
Referencehttps://pubmed.ncbi.nlm.nih.gov/37442011/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 6 of 45   [TOP]
Compound IDNVIC0011
Compound Structure
DOWNLOAD:
InhibitorTanshinone I
SMILESCC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
PubChem ID 114917
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)276.28
H-bond Acceptor3
H-bond Donor0
No. of Rotatable Bonds0
LogP4.10
Topological Polar Surface Area (Å)47.28
PUBMED ID38048723
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10746367/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 7 of 45   [TOP]
Compound IDNVIC0012
Compound Structure
DOWNLOAD:
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 - 8 of 45   [TOP]
Compound IDNVIC0022
Compound Structure
DOWNLOAD:
InhibitorComp12696
SMILESCC1C(=O)N2C(N1)C3(CC4C(O3)(C(C(=O)C5=NC6=CC=CC=C6C(=O)N45)(C)C)O)C7=CC=CC=C72
PubChem ID 139591088
Drug Bank ID\N
ChemSpider ID62285717
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)472.49
H-bond Acceptor9
H-bond Donor2
No. of Rotatable Bonds0
LogP2.22
Topological Polar Surface Area (Å)113.76
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 9 of 45   [TOP]
Compound IDNVIC0023
Compound Structure
DOWNLOAD:
InhibitorComp11265
SMILESCC1(C=CC2=CC3=C(C=C2O1)NC(=O)C34CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)C
PubChem ID 139591449
Drug Bank ID\N
ChemSpider ID\N
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)447.53
H-bond Acceptor7
H-bond Donor2
No. of Rotatable Bonds0
LogP3.15
Topological Polar Surface Area (Å)87.74
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 10 of 45   [TOP]
Compound IDNVIC0024
Compound Structure
DOWNLOAD:
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 - 11 of 45   [TOP]
Compound IDNVIC0027
Compound Structure
DOWNLOAD:
InhibitorComp10694
SMILESCC1CC23CC4C(C5(CC4(C[N+]2(C1)[O-])N(C3=O)C)C6=C(C7=C(C=C6)OC(CC7=O)(C)C)NC5=O)(C)C
PubChem ID 156583043
Drug Bank ID\N
ChemSpider ID32675150
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)493.59
H-bond Acceptor7
H-bond Donor1
No. of Rotatable Bonds0
LogP3.41
Topological Polar Surface Area (Å)105.14
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 12 of 45   [TOP]
Compound IDNVIC0028
Compound Structure
DOWNLOAD:
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 - 13 of 45   [TOP]
Compound IDNVIC0030
Compound Structure
DOWNLOAD:
InhibitorRosmariquinone
SMILESCC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
PubChem ID 160142
Drug Bank ID\N
ChemSpider ID\N
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)282.38
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bonds1
LogP4.11
Topological Polar Surface Area (Å)34.14
PUBMED ID38048723
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10746367/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 14 of 45   [TOP]
Compound IDNVIC0041
Compound Structure
DOWNLOAD:
InhibitorG1
SMILESCC1=CC=C(CN2C(CO)=CN=C2SCC(=O)N2CCCC3=C2C=CC=C3)C=C1
PubChem ID 22576158
Drug Bank ID\N
ChemSpider ID20426133
Targetattachment glycoprotein (Niv-G)
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)407.53
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bonds7
LogP3.87
Topological Polar Surface Area (Å)83.66
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 15 of 45   [TOP]
Compound IDNVIC0042
Compound Structure
DOWNLOAD:
InhibitorG2
SMILESCN1C(=O)N(C)C2=NC(=NC(SCC(=O)NCCC3=CC=CC=C3)=C2C1=O)C1=CC=CO1
PubChem ID 22581503
Drug Bank ID\N
ChemSpider ID20433096
Targetattachment glycoprotein (Niv-G)
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)451.50
H-bond Acceptor9
H-bond Donor1
No. of Rotatable Bonds8
LogP2.13
Topological Polar Surface Area (Å)137.32
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 16 of 45   [TOP]
Compound IDNVIC0043
Compound Structure
DOWNLOAD:
InhibitorG4
SMILESC1CC(OC1)CNC(=O)C(=O)NC2=C3CSCC3=NN2C4=CC=C(C=C4)F
PubChem ID 22584902
Drug Bank ID\N
ChemSpider ID20439076
Targetattachment glycoprotein (Niv-G)
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)390.43
H-bond Acceptor8
H-bond Donor2
No. of Rotatable Bonds7
LogP2.45
Topological Polar Surface Area (Å)110.55
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 17 of 45   [TOP]
Compound IDNVIC0046
Compound Structure
DOWNLOAD:
Inhibitor4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)(hydroxy)methyl]benzonitrile
SMILESCN1C2=C(C=C(C=C2)CN3C=NC=C3C(C4=CC=C(C=C4)C#N)O)C(=CC1=O)C5=CC(=CC=C5)Cl
PubChem ID 23646770
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)480.94
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds5
LogP5.06
Topological Polar Surface Area (Å)83.84
PUBMED ID37442011
Referencehttps://pubmed.ncbi.nlm.nih.gov/37442011/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 18 of 45   [TOP]
Compound IDNVIC0046
Compound Structure
DOWNLOAD:
Inhibitor4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)(hydroxy)methyl]benzonitrile
SMILESCN1C2=C(C=C(C=C2)CN3C=NC=C3C(C4=CC=C(C=C4)C#N)O)C(=CC1=O)C5=CC(=CC=C5)Cl
PubChem ID 23646770
Drug Bank ID\N
ChemSpider ID\N
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 Ephrin-B2
Molecular Weight (in g/mol)480.94
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds5
LogP5.06
Topological Polar Surface Area (Å)83.84
PUBMED ID37442011
Referencehttps://pubmed.ncbi.nlm.nih.gov/37442011/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 19 of 45   [TOP]
Compound IDNVIC0063
Compound Structure
DOWNLOAD:
InhibitorHypericin
SMILESCC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
PubChem ID 3663
Drug Bank IDDB13014
ChemSpider ID4444511
Targetattachment glycoprotein (Niv-G)
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)504.44
H-bond Acceptor8
H-bond Donor6
No. of Rotatable Bonds0
LogP5.76
Topological Polar Surface Area (Å)155.52
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 20 of 45   [TOP]
Compound IDNVIC0064
Compound Structure
DOWNLOAD:
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 - 21 of 45   [TOP]
Compound IDNVIC0064
Compound Structure
DOWNLOAD:
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 - 22 of 45   [TOP]
Compound IDNVIC0071
Compound Structure
DOWNLOAD:
InhibitorNaringenin
SMILESC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
PubChem ID 439246
Drug Bank IDDB03467
ChemSpider ID388383
Targetattachment glycoprotein (Niv-G)
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)272.25
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bonds1
LogP2.51
Topological Polar Surface Area (Å)86.99
PUBMED ID37180429
Referencehttps://pubmed.ncbi.nlm.nih.gov/37180429/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 23 of 45   [TOP]
Compound IDNVIC0094
Compound Structure
DOWNLOAD:
Inhibitor5-(1,3-Benzodioxol-5-yl)-2-[(3-fluorobenzyl)sulfanyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione
SMILESFC1=CC=CC(CSC2=NC(=O)C3=C(NC(=O)CC3C3=CC4=C(OCO4)C=C3)N2)=C1
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)425.43
H-bond Acceptor8
H-bond Donor2
No. of Rotatable Bonds4
LogP3.54
Topological Polar Surface Area (Å)118.61
PUBMED ID36036362
Referencehttps://pubmed.ncbi.nlm.nih.gov/36036362/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 24 of 45   [TOP]
Compound IDNVIC0095
Compound Structure
DOWNLOAD:
InhibitorRSV604
SMILESC1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
PubChem ID 5279172
Drug Bank IDDB15197
ChemSpider ID4442963
Targetattachment glycoprotein (Niv-G)
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)388.39
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bonds5
LogP3.80
Topological Polar Surface Area (Å)82.59
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 25 of 45   [TOP]
Compound IDNVIC0095
Compound Structure
DOWNLOAD:
InhibitorRSV604
SMILESC1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
PubChem ID 5279172
Drug Bank IDDB15197
ChemSpider ID4442963
Targetnucleoprotein
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 nucleoprotein
Molecular Weight (in g/mol)388.39
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bonds5
LogP3.80
Topological Polar Surface Area (Å)82.59
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 26 of 45   [TOP]
Compound IDNVIC0098
Compound Structure
DOWNLOAD:
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 - 27 of 45   [TOP]
Compound IDNVIC0103
Compound Structure
DOWNLOAD:
InhibitorSerpentinine
SMILESCC=C1CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39
PubChem ID 5351576
Drug Bank ID\N
ChemSpider ID28424374
Targetattachment glycoprotein (Niv-G)
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)685.83
H-bond Acceptor8
H-bond Donor2
No. of Rotatable Bonds7
LogP6.19
Topological Polar Surface Area (Å)100.53
PUBMED ID36473711
Referencehttps://pubmed.ncbi.nlm.nih.gov/36473711/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 28 of 45   [TOP]
Compound IDNVIC0104
Compound Structure
DOWNLOAD:
InhibitorIsoniazid Pyruvate
SMILESCC(=NNC(=O)C1=CC=NC=C1)C(=O)O
PubChem ID 5359563
Drug Bank ID\N
ChemSpider ID4514321
TargetEphrin-B3
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 Ephrin-B3
Molecular Weight (in g/mol)207.19
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bonds4
LogP0.66
Topological Polar Surface Area (Å)91.65
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 29 of 45   [TOP]
Compound IDNVIC0105
Compound Structure
DOWNLOAD:
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 - 30 of 45   [TOP]
Compound IDNVIC0108
Compound Structure
DOWNLOAD:
InhibitorPemirolast
SMILESCC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3
PubChem ID 57697
Drug Bank IDDB00885
ChemSpider ID51990
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 Ephrin-B2
Molecular Weight (in g/mol)228.21
H-bond Acceptor7
H-bond Donor1
No. of Rotatable Bonds1
LogP0.18
Topological Polar Surface Area (Å)88.83
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 31 of 45   [TOP]
Compound IDNVIC0109
Compound Structure
DOWNLOAD:
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 - 32 of 45   [TOP]
Compound IDNVIC0120
Compound Structure
DOWNLOAD:
Inhibitor5,7-dichloro-4-hydroxy-3-[3-(pyrimidin-5-yl)propylthio)-2-(1H)-quinolone
SMILESC1=C(C=C(C2=C1NC(=O)C(=C2O)SCCCC3=CN=CN=C3)Cl)Cl
PubChem ID 67726448
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)382.26
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bonds5
LogP4.06
Topological Polar Surface Area (Å)104.17
PUBMED ID37442011
Referencehttps://pubmed.ncbi.nlm.nih.gov/37442011/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 33 of 45   [TOP]
Compound IDNVIC0120
Compound Structure
DOWNLOAD:
Inhibitor5,7-dichloro-4-hydroxy-3-[3-(pyrimidin-5-yl)propylthio)-2-(1H)-quinolone
SMILESC1=C(C=C(C2=C1NC(=O)C(=C2O)SCCCC3=CN=CN=C3)Cl)Cl
PubChem ID 67726448
Drug Bank ID\N
ChemSpider ID\N
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 Ephrin-B2
Molecular Weight (in g/mol)382.26
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bonds5
LogP4.06
Topological Polar Surface Area (Å)104.17
PUBMED ID37442011
Referencehttps://pubmed.ncbi.nlm.nih.gov/37442011/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 34 of 45   [TOP]
Compound IDNVIC0126
Compound Structure
DOWNLOAD:
Inhibitor7,7-Dimethyl-1-(4-methylphenyl)-3-(4-morpholinylcarbonyl)-7,8-dihydro-2,5(1H,6H)-quinolinedione
SMILESCC1=CC=C(C=C1)N1C(=O)C(=CC2=C1CC(C)(C)CC2=O)C(=O)N1CCOCC1
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)394.46
H-bond Acceptor6
H-bond Donor0
No. of Rotatable Bonds3
LogP2.71
Topological Polar Surface Area (Å)68.61
PUBMED ID36036362
Referencehttps://pubmed.ncbi.nlm.nih.gov/36036362/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 35 of 45   [TOP]
Compound IDNVIC0132
Compound Structure
DOWNLOAD:
InhibitorG5
SMILESCC1=CC=C(NC(=O)N[C@@H](C(=O)N2CCC3=C2C=CC=C3)C2=CC=CC=C2)C=C1
PubChem ID 92881596
Drug Bank ID\N
ChemSpider ID23022263
Targetattachment glycoprotein (Niv-G)
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)385.46
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bonds7
LogP4.98
Topological Polar Surface Area (Å)61.44
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 36 of 45   [TOP]
Compound IDNVIC0133
Compound Structure
DOWNLOAD:
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

                  
Record - 37 of 45   [TOP]
Compound IDNVIC0135
Compound Structure
DOWNLOAD:
InhibitorCARS0358
SMILES[H][C@]12N(CC3=CC=CC=C3)CC[C@@]11C(NC3=C1C=CC=C3)=C(CC2([H])C[C@@]1(CC)COC(C)(C)O1)C(=O)OC
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)502.64
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds7
LogP5.46
Topological Polar Surface Area (Å)60.03
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 38 of 45   [TOP]
Compound IDNVIC0135
Compound Structure
DOWNLOAD:
InhibitorCARS0358
SMILES[H][C@]12N(CC3=CC=CC=C3)CC[C@@]11C(NC3=C1C=CC=C3)=C(CC2([H])C[C@@]1(CC)COC(C)(C)O1)C(=O)OC
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetfusion glycoprotein (NiV-F)
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 fusion glycoprotein (Niv-F)
Molecular Weight (in g/mol)502.64
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds7
LogP5.46
Topological Polar Surface Area (Å)60.03
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 39 of 45   [TOP]
Compound IDNVIC0135
Compound Structure
DOWNLOAD:
InhibitorCARS0358
SMILES[H][C@]12N(CC3=CC=CC=C3)CC[C@@]11C(NC3=C1C=CC=C3)=C(CC2([H])C[C@@]1(CC)COC(C)(C)O1)C(=O)OC
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetnucleoprotein
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 nucleoprotein
Molecular Weight (in g/mol)502.64
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bonds7
LogP5.46
Topological Polar Surface Area (Å)60.03
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 40 of 45   [TOP]
Compound IDNVIC0140
Compound Structure
DOWNLOAD:
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 - 41 of 45   [TOP]
Compound IDNVIC0140
Compound Structure
DOWNLOAD:
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

                  
Record - 42 of 45   [TOP]
Compound IDNVIC0141
Compound Structure
DOWNLOAD:
InhibitorNorov-29
SMILESNC1=NC=NN2C=CC=C12.[H][C@@]1(C)O[C@]([H])(COP(O)(O)=O)[C@@H](O)[C@H]1O
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
TargetRNA-dependent RNA polymerase (RdRp)
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 RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)362.28
H-bond Acceptor11
H-bond Donor5
No. of Rotatable Bonds3
LogP-0.50
Topological Polar Surface Area (Å)182.47
PUBMED ID36205638
Referencehttps://pubmed.ncbi.nlm.nih.gov/36205638/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 43 of 45   [TOP]
Compound IDNVIC0142
Compound Structure
DOWNLOAD:
InhibitorRASE0125 (17-O-Acetyl-nortetraphyllicine)
SMILESC(C)(=O)OC1C2[C@H]3N4C/C(/C2CC4[C@@H]4NC=2C=CC=CC2[C@]41C3)=C/C
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
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)336.43
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds2
LogP2.77
Topological Polar Surface Area (Å)41.57
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 44 of 45   [TOP]
Compound IDNVIC0142
Compound Structure
DOWNLOAD:
InhibitorRASE0125 (17-O-Acetyl-nortetraphyllicine)
SMILESC(C)(=O)OC1C2[C@H]3N4C/C(/C2CC4[C@@H]4NC=2C=CC=CC2[C@]41C3)=C/C
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetfusion glycoprotein (NiV-F)
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 fusion glycoprotein (Niv-F)
Molecular Weight (in g/mol)336.43
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds2
LogP2.77
Topological Polar Surface Area (Å)41.57
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 45 of 45   [TOP]
Compound IDNVIC0142
Compound Structure
DOWNLOAD:
InhibitorRASE0125 (17-O-Acetyl-nortetraphyllicine)
SMILESC(C)(=O)OC1C2[C@H]3N4C/C(/C2CC4[C@@H]4NC=2C=CC=CC2[C@]41C3)=C/C
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetnucleoprotein
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 nucleoprotein
Molecular Weight (in g/mol)336.43
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds2
LogP2.77
Topological Polar Surface Area (Å)41.57
PUBMED ID35744699
Referencehttps://pubmed.ncbi.nlm.nih.gov/35744699/
Curator Email IDbhupender.thakur855@gmail.com