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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Deoxycytidine kinase' and Ligand = 'BDBM50440140'   
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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440140
PNG
(CHEMBL2426588)
Show SMILES COc1ccc(cc1OCCF)-c1nc(CSc2nc(N)cc(N)n2)c(C)s1
Show InChI InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
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PC sid
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9.5n/an/an/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK (unknown origin) by steady-state kinetic assay


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440140
PNG
(CHEMBL2426588)
Show SMILES COc1ccc(cc1OCCF)-c1nc(CSc2nc(N)cc(N)n2)c(C)s1
Show InChI InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
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n/an/a 18n/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Mus musculus)
BDBM50440140
PNG
(CHEMBL2426588)
Show SMILES COc1ccc(cc1OCCF)-c1nc(CSc2nc(N)cc(N)n2)c(C)s1
Show InChI InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
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n/an/a 35n/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK in mouse L1210 cells assessed as inhibition of tritiated deoxycytidine [3H]-dC uptake


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)