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Record - 1 of 3   [TOP]
Compound IDNVIC0014
Compound Structure
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InhibitorA23187
SMILESCC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC
PubChem ID 11957499
Drug Bank ID\N
ChemSpider ID10131749
TargetCalcium ionophore
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay SourceSigma Chemical Company (St. Louis, MO, USA)
Cell TypeVero cells
IC50 (nM)70.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)523.63
H-bond Acceptor8
H-bond Donor3
No. of Rotatable Bonds7
LogP4.48
Topological Polar Surface Area (Å)126.68
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 2 of 3   [TOP]
Compound IDNVIC0032
Compound Structure
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InhibitorCA1001[(-)-(r,r)-N,N?-bis[11-(ethoxycarbonyl)undecyl]-n,n?-4,5-tetramethyl-3,6-dioxaoctanediamide]
SMILESCCOC(=O)CCCCCCCCCCCN(C)C(=O)CO[C@H](C)[C@@H](C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC
PubChem ID 163688476
Drug Bank ID\N
ChemSpider ID2343275
TargetCalcium ionophore
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay SourceMerck Scientific (Kilsyth, VIC Australia)
Cell TypeVero cells
IC50 (nM)348990.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)684.99
H-bond Acceptor10
H-bond Donor0
No. of Rotatable Bonds37
LogP8.92
Topological Polar Surface Area (Å)111.68
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 3 of 3   [TOP]
Compound IDNVIC0121
Compound Structure
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InhibitorIonomycin
SMILESCC(CCC(=O)O)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O
PubChem ID 6912226
Drug Bank ID\N
ChemSpider ID5288579
TargetCalcium ionophore
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay Source\N
Cell TypeVero cells
IC50 (nM)5190.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)709.02
H-bond Acceptor9
H-bond Donor5
No. of Rotatable Bonds22
LogP7.69
Topological Polar Surface Area (Å)153.75
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com