× 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 2   [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 - 2 of 2   [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