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Record - 1 of 6   [TOP]
Compound IDNVIC0008
Compound Structure
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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 - 2 of 6   [TOP]
Compound IDNVIC0046
Compound Structure
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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 - 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
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 - 4 of 6   [TOP]
Compound IDNVIC0108
Compound Structure
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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 - 5 of 6   [TOP]
Compound IDNVIC0120
Compound Structure
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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 - 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
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