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Record - 1 of 4   [TOP]
Compound IDNVIC0048
Compound Structure
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InhibitorBHQ(2,5-di-(t-butyl)-1,4-hydroquinone)
SMILESCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
PubChem ID 2374
Drug Bank ID\N
ChemSpider ID2283
TargetStimulates calcium release from the ER via IP3
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay SourceMerck Scientific (Kilsyth, VIC Australia)
Cell TypeVero cells
IC50 (nM)12210.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)222.33
H-bond Acceptor2
H-bond Donor2
No. of Rotatable Bonds2
LogP4.46
Topological Polar Surface Area (Å)40.46
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 2 of 4   [TOP]
Compound IDNVIC0070
Compound Structure
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InhibitorBradykinin
SMILESC1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O
PubChem ID 439201
Drug Bank ID\N
ChemSpider ID388341
TargetStimulates calcium release from the ER via IP3
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay Source\N
Cell TypeVero cells
IC50 (nM)34070.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)1060.23
H-bond Acceptor26
H-bond Donor14
No. of Rotatable Bonds37
LogP0.10
Topological Polar Surface Area (Å)413.78
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 3 of 4   [TOP]
Compound IDNVIC0080
Compound Structure
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InhibitorThapsigargin
SMILESCCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
PubChem ID 446378
Drug Bank ID\N
ChemSpider ID23258517
TargetStimulates calcium release from the ER via IP3
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay SourceSigma Chemical Company (St. Louis, MO, USA).
Cell TypeVero cells
IC50 (nM)50.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)650.76
H-bond Acceptor12
H-bond Donor2
No. of Rotatable Bonds17
LogP5.10
Topological Polar Surface Area (Å)171.96
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 4 of 4   [TOP]
Compound IDNVIC0115
Compound Structure
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InhibitorArg-vasopressin
SMILESC1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N
PubChem ID 644077
Drug Bank ID\N
ChemSpider ID559126
TargetStimulates calcium release from the ER via IP3
Assay TypeHTS immunolabeling assay
Assay DescriptionNon-linear regression analysis
Assay Source\N
Cell TypeVero cells
IC50 (nM)35270.0
EC50 (in nM)0.0
OutcomeInhibition of henipavirus replication
Molecular Weight (in g/mol)1084.24
H-bond Acceptor28
H-bond Donor14
No. of Rotatable Bonds22
LogP-0.40
Topological Polar Surface Area (Å)514.53
PUBMED ID20668647
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2910441/
Curator Email IDkanikatuteja@gmail.com