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Record - 1 of 2   [TOP]
Compound IDNVIC0058
Compound Structure
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InhibitorDoxorubicin
SMILESCC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
PubChem ID 31703
Drug Bank IDDB00997
ChemSpider ID29400
TargetNADH dehydrogenase iron-sulfur protein 2
Assay Type\N
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)543.52
H-bond Acceptor12
H-bond Donor6
No. of Rotatable Bonds5
LogP-1.60
Topological Polar Surface Area (Å)206.07
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 2 of 2   [TOP]
Compound IDNVIC0068
Compound Structure
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InhibitorNADH
SMILES1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
PubChem ID 439153
Drug Bank IDDB00157
ChemSpider ID388299
TargetNADH dehydrogenase iron-sulfur protein 2
Assay Type\N
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)665.44
H-bond Acceptor18
H-bond Donor8
No. of Rotatable Bonds11
LogP-5.30
Topological Polar Surface Area (Å)337.24
PUBMED ID28904190
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686741/
Curator Email IDkanikatuteja@gmail.com