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Compile Data Set for Download or QSAR

Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50044816   
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))
BDBM50440172
PNG
(CHEMBL2426574)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
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0.5n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440176
PNG
(CHEMBL2426570)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCO)c1
Show InChI InChI=1S/C20H25N5O3S2/c1-3-4-16-13(11-29-20-24-17(21)10-18(22)25-20)23-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-26/h5-6,9-10,26H,3-4,7-8,11H2,1-2H3,(H4,21,22,24,25)
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0.5n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440173
PNG
(CHEMBL2426573)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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0.800n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031352
PNG
(CHEMBL3358091)
Show SMILES CCCc1sc(nc1CSc1nccc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H28N4O3S2/c1-5-6-18-15(12-30-21-24-10-9-19(23)26-21)25-20(31-18)14-7-8-16(28-4)17(11-14)29-13-22(2,3)27/h7-11,27H,5-6,12-13H2,1-4H3,(H2,23,24,26)
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1.80n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440181
PNG
(CHEMBL2426565)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cccc(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
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1.90n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440179
PNG
(CHEMBL2426567)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OCCO)c(OCCO)c1
Show InChI InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
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2n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031349
PNG
(CHEMBL3358094)
Show SMILES COc1ccc(cc1OCCF)-c1nc(C(C)Sc2nc(N)cc(N)n2)c(C)s1
Show InChI InChI=1/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)
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6.80n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440178
PNG
(CHEMBL2426568)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)
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8.90n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031337
PNG
(CHEMBL3358097)
Show SMILES COc1ccc(cc1OCCNS(C)(=O)=O)-c1nc([C@@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/s2
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9.20n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031339
PNG
(CHEMBL3358096)
Show SMILES CCOc1cc(ccc1OCCOCCOCCOC)-c1nc([C@@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/s2
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14n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031350
PNG
(CHEMBL3358093)
Show SMILES CCCc1sc(nc1C(C)Sc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)
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17n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031338
PNG
(CHEMBL3358090)
Show SMILES COc1ccc(cc1OCCNS(C)(=O)=O)-c1nc([C@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/s2
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585n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031351
PNG
(CHEMBL3358092)
Show SMILES CCCc1sc(nc1CSc1cc(N)nc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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735n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031340
PNG
(CHEMBL3358095)
Show SMILES CCOc1cc(ccc1OCCOCCOCCOC)-c1nc([C@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/s2
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5.61E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK by steady-state kinetic assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440179
PNG
(CHEMBL2426567)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OCCO)c(OCCO)c1
Show InChI InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
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n/an/a 0.900n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440176
PNG
(CHEMBL2426570)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCO)c1
Show InChI InChI=1S/C20H25N5O3S2/c1-3-4-16-13(11-29-20-24-17(21)10-18(22)25-20)23-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-26/h5-6,9-10,26H,3-4,7-8,11H2,1-2H3,(H4,21,22,24,25)
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n/an/a 1.20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031339
PNG
(CHEMBL3358096)
Show SMILES CCOc1cc(ccc1OCCOCCOCCOC)-c1nc([C@@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/s2
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n/an/a 1.30n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440173
PNG
(CHEMBL2426573)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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n/an/a 1.40n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031337
PNG
(CHEMBL3358097)
Show SMILES COc1ccc(cc1OCCNS(C)(=O)=O)-c1nc([C@@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/s2
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n/an/a 3.70n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440172
PNG
(CHEMBL2426574)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
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n/an/a 4.90n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031349
PNG
(CHEMBL3358094)
Show SMILES COc1ccc(cc1OCCF)-c1nc(C(C)Sc2nc(N)cc(N)n2)c(C)s1
Show InChI InChI=1/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)
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n/an/a 7n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031350
PNG
(CHEMBL3358093)
Show SMILES CCCc1sc(nc1C(C)Sc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)
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n/an/a 10n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031352
PNG
(CHEMBL3358091)
Show SMILES CCCc1sc(nc1CSc1nccc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H28N4O3S2/c1-5-6-18-15(12-30-21-24-10-9-19(23)26-21)25-20(31-18)14-7-8-16(28-4)17(11-14)29-13-22(2,3)27/h7-11,27H,5-6,12-13H2,1-4H3,(H2,23,24,26)
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n/an/a 11n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440181
PNG
(CHEMBL2426565)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cccc(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
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n/an/a 12n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440172
PNG
(CHEMBL2426574)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
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n/an/a 14n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440176
PNG
(CHEMBL2426570)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCO)c1
Show InChI InChI=1S/C20H25N5O3S2/c1-3-4-16-13(11-29-20-24-17(21)10-18(22)25-20)23-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-26/h5-6,9-10,26H,3-4,7-8,11H2,1-2H3,(H4,21,22,24,25)
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n/an/a 15n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440173
PNG
(CHEMBL2426573)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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n/an/a 15n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440181
PNG
(CHEMBL2426565)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cccc(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
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n/an/a 17n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440179
PNG
(CHEMBL2426567)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OCCO)c(OCCO)c1
Show InChI InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
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n/an/a 18n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440178
PNG
(CHEMBL2426568)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)
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n/an/a 19n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031352
PNG
(CHEMBL3358091)
Show SMILES CCCc1sc(nc1CSc1nccc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H28N4O3S2/c1-5-6-18-15(12-30-21-24-10-9-19(23)26-21)25-20(31-18)14-7-8-16(28-4)17(11-14)29-13-22(2,3)27/h7-11,27H,5-6,12-13H2,1-4H3,(H2,23,24,26)
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n/an/a 22n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031349
PNG
(CHEMBL3358094)
Show SMILES COc1ccc(cc1OCCF)-c1nc(C(C)Sc2nc(N)cc(N)n2)c(C)s1
Show InChI InChI=1/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)
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n/an/a 25n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440178
PNG
(CHEMBL2426568)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)
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n/an/a 26n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031337
PNG
(CHEMBL3358097)
Show SMILES COc1ccc(cc1OCCNS(C)(=O)=O)-c1nc([C@@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/s2
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n/an/a 28n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031339
PNG
(CHEMBL3358096)
Show SMILES CCOc1cc(ccc1OCCOCCOCCOC)-c1nc([C@@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/s2
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n/an/a 32n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031350
PNG
(CHEMBL3358093)
Show SMILES CCCc1sc(nc1C(C)Sc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)
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n/an/a 37n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031338
PNG
(CHEMBL3358090)
Show SMILES COc1ccc(cc1OCCNS(C)(=O)=O)-c1nc([C@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/s2
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n/an/a 94n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031351
PNG
(CHEMBL3358092)
Show SMILES CCCc1sc(nc1CSc1cc(N)nc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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n/an/a 395n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031340
PNG
(CHEMBL3358095)
Show SMILES CCOc1cc(ccc1OCCOCCOCCOC)-c1nc([C@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/s2
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n/an/a 430n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC uptake by scintillation counting analysis


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031338
PNG
(CHEMBL3358090)
Show SMILES COc1ccc(cc1OCCNS(C)(=O)=O)-c1nc([C@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/s2
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n/an/a 605n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031351
PNG
(CHEMBL3358092)
Show SMILES CCCc1sc(nc1CSc1cc(N)nc(N)n1)-c1ccc(OC)c(OCC(C)(C)O)c1
Show InChI InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
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n/an/a 754n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50031340
PNG
(CHEMBL3358095)
Show SMILES CCOc1cc(ccc1OCCOCCOCCOC)-c1nc([C@H](C)Sc2nc(N)cc(N)n2)c(C)s1 |r|
Show InChI InChI=1/C25H35N5O5S2/c1-5-34-20-14-18(6-7-19(20)35-13-12-33-11-10-32-9-8-31-4)24-30-23(16(2)36-24)17(3)37-25-28-21(26)15-22(27)29-25/h6-7,14-15,17H,5,8-13H2,1-4H3,(H4,26,27,28,29)/t17-/s2
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n/an/a 5.63E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Apparent inhibition of human dCK assessed as phosphorylation activity by spectroscopic NADH-dependent enzyme-coupled assay


J Med Chem 57: 9480-94 (2014)


Article DOI: 10.1021/jm501124j
BindingDB Entry DOI: 10.7270/Q29025DM
More data for this
Ligand-Target Pair