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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidine kinase, cytosolic' and Ligand = 'BDBM50021777'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50021777
PNG
(2-Amino-9-(4-hydroxy-3-hydroxymethyl-but-2-enyl)-1...)
Show SMILES Nc1nc2n(CC=C(CO)CO)cnc2c(=O)[nH]1 |(-1.17,-10.79,;.17,-10.04,;1.48,-10.8,;2.83,-10.04,;4.29,-10.48,;4.78,-11.96,;6.51,-11.96,;7.73,-13.11,;9.14,-12.79,;9.3,-11.38,;7.83,-14.78,;6.74,-15.85,;5.2,-9.23,;4.27,-8.01,;2.82,-8.5,;1.48,-7.73,;1.48,-6.19,;.17,-8.5,)|
Show InChI InChI=1S/C10H13N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h1,5,16-17H,2-4H2,(H3,11,13,14,18)
PDB
MMDB

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PubMed
2.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was determined against Herpes simplex virus (HSV) -1 thymidine kinase in vero cell monolayer culture


J Med Chem 30: 943-7 (1987)


BindingDB Entry DOI: 10.7270/Q2HX1BNM
More data for this
Ligand-Target Pair