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Record - 1 of 3   [TOP]
Compound IDNVIC0137
Compound Structure
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InhibitorF10
SMILESOC1=NC=C(F)N=C1CN1CCN(CC1)C1=NN=C(O1)C1=CC=CC=C1
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
Assay TypeDFT, Molecular docking and ADMET
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)356.35
H-bond Acceptor9
H-bond Donor1
No. of Rotatable Bonds4
LogP1.70
Topological Polar Surface Area (Å)91.41
PUBMED ID33458565
Referencehttps://pubmed.ncbi.nlm.nih.gov/33458565/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 3   [TOP]
Compound IDNVIC0138
Compound Structure
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InhibitorF11
SMILESOC1=NC=C(F)N=C1CN1CCN(CC1)C1=NN=C(O1)C1=CC=C(Cl)C=C1
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
Assay TypeDFT, Molecular docking and ADMET
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)390.80
H-bond Acceptor9
H-bond Donor1
No. of Rotatable Bonds4
LogP2.35
Topological Polar Surface Area (Å)91.41
PUBMED ID33458565
Referencehttps://pubmed.ncbi.nlm.nih.gov/33458565/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 3   [TOP]
Compound IDNVIC0139
Compound Structure
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InhibitorF12
SMILESOC1=CC=C(C=C1)C1=NN=C(O1)N1CCN(CC1)C(=O)C1=NC(F)=CN=C1O
PubChem ID \N
Drug Bank ID\N
ChemSpider ID\N
Targetattachment glycoprotein (Niv-G)
Assay TypeDFT, Molecular docking and ADMET
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)386.34
H-bond Acceptor11
H-bond Donor2
No. of Rotatable Bonds4
LogP1.04
Topological Polar Surface Area (Å)128.71
PUBMED ID33458565
Referencehttps://pubmed.ncbi.nlm.nih.gov/33458565/
Curator Email IDbhupender.thakur855@gmail.com