Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000071 7
Target name Tax id
Human immunodeficiency virus type 1 reverse transcriptase
367.195
Chemical Representations
InChI InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
InChI Key BQDRSOMUPPCKPB-ZCFIWIBFSA-N
SMILES C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)O
Molecular Formula C9H15N5O7P2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.066 Computed by RDKit
Heavy Atom Count 23 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 182.910 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human immunodeficiency virus type 1 reverse transcriptase Ki = 210.0 nM Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporation assay CHEMBL1155161
Human immunodeficiency virus type 1 reverse transcriptase Ratio = 0.47 Ratio of Ki to Km for HIV1 reverse transcriptase by steady state nucleotide incorporation assay CHEMBL1155161
Human immunodeficiency virus type 1 reverse transcriptase Ki = 110.0 nM Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay CHEMBL1155161
Unchecked Ratio Ki = 0.5 Ratio of Ki for HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant to Ki for wild-type reverse transcriptase CHEMBL1155161
Human immunodeficiency virus type 1 reverse transcriptase Ratio = 0.19 Ratio of Ki to Km for HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady state nucleotide incorporation assay CHEMBL1155161
Unchecked Ratio = 0.4 Ratio of Ki/Km for HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant to Ki/Km for wild-type reverse transcriptase CHEMBL1155161