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Compile Data Set for Download or QSAR

Found 138 hits with Last Name = 'nomme' and Initial = 'j'   
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



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))
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



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))
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))
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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1.5n/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))
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))
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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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))
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)
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416570
PNG
(CHEMBL1215819)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C127H201N31O35/c1-11-72(8)104(157-114(179)85(44-26-32-56-133)145-124(189)103(71(6)7)155-112(177)83(42-24-30-54-131)140-108(173)80(39-21-27-51-128)138-99(166)65-136-107(172)94(66-159)152-106(171)73(9)137-126(191)105(74(10)162)158-120(185)90(60-78-45-47-79(163)48-46-78)148-116(181)88(139-98(165)64-134)58-75-33-15-12-16-34-75)125(190)154-96(68-161)121(186)142-81(40-22-28-52-129)109(174)143-86(49-50-100(167)168)111(176)153-95(67-160)122(187)146-87(57-69(2)3)115(180)150-92(63-101(169)170)119(184)141-84(43-25-31-55-132)113(178)156-102(70(4)5)123(188)144-82(41-23-29-53-130)110(175)149-91(62-97(135)164)118(183)147-89(59-76-35-17-13-18-36-76)117(182)151-93(127(192)193)61-77-37-19-14-20-38-77/h12-20,33-38,45-48,69-74,80-96,102-105,159-163H,11,21-32,39-44,49-68,128-134H2,1-10H3,(H2,135,164)(H,136,172)(H,137,191)(H,138,166)(H,139,165)(H,140,173)(H,141,184)(H,142,186)(H,143,174)(H,144,188)(H,145,189)(H,146,187)(H,147,183)(H,148,181)(H,149,175)(H,150,180)(H,151,182)(H,152,171)(H,153,176)(H,154,190)(H,155,177)(H,156,178)(H,157,179)(H,158,185)(H,167,168)(H,169,170)(H,192,193)/t72-,73-,74+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
750n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416568
PNG
(CHEMBL1215817)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C121H201N33O34/c1-13-68(10)98(153-108(174)79(41-25-31-49-127)141-118(184)97(67(8)9)151-106(172)77(39-23-29-47-125)136-102(168)74(36-20-26-44-122)134-93(161)59-131-101(167)88(60-155)148-100(166)69(11)133-120(186)99(70(12)158)154-114(180)84(54-73-58-130-63-132-73)144-111(177)83(135-92(160)57-128)52-71-32-16-14-17-33-71)119(185)150-90(62-157)115(181)138-75(37-21-27-45-123)103(169)139-80(42-43-94(162)163)105(171)149-89(61-156)116(182)143-81(50-64(2)3)109(175)146-86(56-95(164)165)113(179)137-78(40-24-30-48-126)107(173)152-96(66(6)7)117(183)140-76(38-22-28-46-124)104(170)145-85(55-91(129)159)112(178)142-82(51-65(4)5)110(176)147-87(121(187)188)53-72-34-18-15-19-35-72/h14-19,32-35,58,63-70,74-90,96-99,155-158H,13,20-31,36-57,59-62,122-128H2,1-12H3,(H2,129,159)(H,130,132)(H,131,167)(H,133,186)(H,134,161)(H,135,160)(H,136,168)(H,137,179)(H,138,181)(H,139,169)(H,140,183)(H,141,184)(H,142,178)(H,143,182)(H,144,177)(H,145,170)(H,146,175)(H,147,176)(H,148,166)(H,149,171)(H,150,185)(H,151,172)(H,152,173)(H,153,174)(H,154,180)(H,162,163)(H,164,165)(H,187,188)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80E+3n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416569
PNG
(CHEMBL1215818)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C124H199N33O33/c1-12-70(8)101(156-112(177)83(45-27-33-53-130)145-121(186)100(69(6)7)154-110(175)81(43-25-31-51-128)141-106(171)78(40-22-28-48-125)138-96(163)63-134-105(170)92(64-158)152-104(169)72(10)137-123(188)102(73(11)160)157-118(183)88(58-77-62-133-66-135-77)148-114(179)86(139-95(162)61-131)55-74-34-16-13-17-35-74)122(187)136-71(9)103(168)140-79(41-23-29-49-126)107(172)143-84(46-47-97(164)165)109(174)153-93(65-159)119(184)146-85(54-67(2)3)113(178)150-90(60-98(166)167)117(182)142-82(44-26-32-52-129)111(176)155-99(68(4)5)120(185)144-80(42-24-30-50-127)108(173)149-89(59-94(132)161)116(181)147-87(56-75-36-18-14-19-37-75)115(180)151-91(124(189)190)57-76-38-20-15-21-39-76/h13-21,34-39,62,66-73,78-93,99-102,158-160H,12,22-33,40-61,63-65,125-131H2,1-11H3,(H2,132,161)(H,133,135)(H,134,170)(H,136,187)(H,137,188)(H,138,163)(H,139,162)(H,140,168)(H,141,171)(H,142,182)(H,143,172)(H,144,185)(H,145,186)(H,146,184)(H,147,181)(H,148,179)(H,149,173)(H,150,178)(H,151,180)(H,152,169)(H,153,174)(H,154,175)(H,155,176)(H,156,177)(H,157,183)(H,164,165)(H,166,167)(H,189,190)/t70-,71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.20E+3n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416566
PNG
(CHEMBL1215815)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C124H203N31O34/c1-14-70(10)101(154-112(176)83(42-26-32-54-130)143-121(185)100(69(8)9)152-110(174)81(40-24-30-52-128)139-106(170)78(37-21-27-49-125)136-96(162)63-133-105(169)92(64-156)150-104(168)72(12)135-123(187)102(73(13)158)155-118(182)88(58-76-43-45-77(159)46-44-76)146-115(179)87(137-95(161)62-131)57-74-33-17-15-18-34-74)122(186)134-71(11)103(167)138-79(38-22-28-50-126)107(171)141-84(47-48-97(163)164)109(173)151-93(65-157)119(183)145-85(55-66(2)3)113(177)148-90(61-98(165)166)117(181)140-82(41-25-31-53-129)111(175)153-99(68(6)7)120(184)142-80(39-23-29-51-127)108(172)147-89(60-94(132)160)116(180)144-86(56-67(4)5)114(178)149-91(124(188)189)59-75-35-19-16-20-36-75/h15-20,33-36,43-46,66-73,78-93,99-102,156-159H,14,21-32,37-42,47-65,125-131H2,1-13H3,(H2,132,160)(H,133,169)(H,134,186)(H,135,187)(H,136,162)(H,137,161)(H,138,167)(H,139,170)(H,140,181)(H,141,171)(H,142,184)(H,143,185)(H,144,180)(H,145,183)(H,146,179)(H,147,172)(H,148,177)(H,149,178)(H,150,168)(H,151,173)(H,152,174)(H,153,175)(H,154,176)(H,155,182)(H,163,164)(H,165,166)(H,188,189)/t70-,71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.00E+3n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416564
PNG
(CHEMBL1215813)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C121H201N33O33/c1-14-68(10)98(153-109(174)80(42-26-32-50-127)142-118(183)97(67(8)9)151-107(172)78(40-24-30-48-125)138-103(168)75(37-21-27-45-122)135-93(160)60-131-102(167)89(61-155)149-101(166)70(12)134-120(185)99(71(13)157)154-115(180)85(55-74-59-130-63-132-74)145-112(177)84(136-92(159)58-128)53-72-33-17-15-18-34-72)119(184)133-69(11)100(165)137-76(38-22-28-46-123)104(169)140-81(43-44-94(161)162)106(171)150-90(62-156)116(181)144-82(51-64(2)3)110(175)147-87(57-95(163)164)114(179)139-79(41-25-31-49-126)108(173)152-96(66(6)7)117(182)141-77(39-23-29-47-124)105(170)146-86(56-91(129)158)113(178)143-83(52-65(4)5)111(176)148-88(121(186)187)54-73-35-19-16-20-36-73/h15-20,33-36,59,63-71,75-90,96-99,155-157H,14,21-32,37-58,60-62,122-128H2,1-13H3,(H2,129,158)(H,130,132)(H,131,167)(H,133,184)(H,134,185)(H,135,160)(H,136,159)(H,137,165)(H,138,168)(H,139,179)(H,140,169)(H,141,182)(H,142,183)(H,143,178)(H,144,181)(H,145,177)(H,146,170)(H,147,175)(H,148,176)(H,149,166)(H,150,171)(H,151,172)(H,152,173)(H,153,174)(H,154,180)(H,161,162)(H,163,164)(H,186,187)/t68-,69-,70-,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416567
PNG
(CHEMBL1215816)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C121H201N33O34/c1-13-68(10)98(153-108(174)79(41-25-31-49-127)141-118(184)97(67(8)9)151-106(172)77(39-23-29-47-125)137-102(168)74(36-20-26-44-122)134-93(161)59-131-101(167)88(60-155)148-116(182)90(62-157)150-120(186)99(70(12)158)154-114(180)84(54-73-58-130-63-132-73)144-111(177)83(135-92(160)57-128)52-71-32-16-14-17-33-71)119(185)133-69(11)100(166)136-75(37-21-27-45-123)103(169)139-80(42-43-94(162)163)105(171)149-89(61-156)115(181)143-81(50-64(2)3)109(175)146-86(56-95(164)165)113(179)138-78(40-24-30-48-126)107(173)152-96(66(6)7)117(183)140-76(38-22-28-46-124)104(170)145-85(55-91(129)159)112(178)142-82(51-65(4)5)110(176)147-87(121(187)188)53-72-34-18-15-19-35-72/h14-19,32-35,58,63-70,74-90,96-99,155-158H,13,20-31,36-57,59-62,122-128H2,1-12H3,(H2,129,159)(H,130,132)(H,131,167)(H,133,185)(H,134,161)(H,135,160)(H,136,166)(H,137,168)(H,138,179)(H,139,169)(H,140,183)(H,141,184)(H,142,178)(H,143,181)(H,144,177)(H,145,170)(H,146,175)(H,147,176)(H,148,182)(H,149,171)(H,150,186)(H,151,172)(H,152,173)(H,153,174)(H,154,180)(H,162,163)(H,164,165)(H,187,188)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>4.00E+4n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
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))
BDBM50440183
PNG
(CHEMBL2426563)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(F)c(OCCO)c1
Show InChI InChI=1S/C19H22FN5O2S2/c1-2-3-15-13(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-12(20)14(8-11)27-7-6-26/h4-5,8-9,26H,2-3,6-7,10H2,1H3,(H4,21,22,24,25)
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n/an/a 1.10n/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
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))
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



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


(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))
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



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


(Homo sapiens (Human))
BDBM50440177
PNG
(CHEMBL2426569)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCCO)c1
Show InChI InChI=1S/C21H27N5O3S2/c1-3-5-17-14(12-30-21-25-18(22)11-19(23)26-21)24-20(31-17)13-6-7-15(28-2)16(10-13)29-9-4-8-27/h6-7,10-11,27H,3-5,8-9,12H2,1-2H3,(H4,22,23,25,26)
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n/an/a 1.60n/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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440184
PNG
(CHEMBL2426562)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cccc(OCCO)c1
Show InChI InChI=1S/C19H23N5O2S2/c1-2-4-15-14(11-27-19-23-16(20)10-17(21)24-19)22-18(28-15)12-5-3-6-13(9-12)26-8-7-25/h3,5-6,9-10,25H,2,4,7-8,11H2,1H3,(H4,20,21,23,24)
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n/an/a 2.5n/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
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 2.60n/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


(Homo sapiens (Human))
BDBM50440182
PNG
(CHEMBL2426564)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cc(F)cc(OCCO)c1
Show InChI InChI=1S/C19H22FN5O2S2/c1-2-3-15-14(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-6-12(20)8-13(7-11)27-5-4-26/h6-9,26H,2-5,10H2,1H3,(H4,21,22,24,25)
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n/an/a 2.80n/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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440175
PNG
(CHEMBL2426571)
Show SMILES CCCc1sc(nc1CSc1nccc(N)n1)-c1ccc(OC)c(OCCO)c1
Show InChI InChI=1S/C20H24N4O3S2/c1-3-4-17-14(12-28-20-22-8-7-18(21)24-20)23-19(29-17)13-5-6-15(26-2)16(11-13)27-10-9-25/h5-8,11,25H,3-4,9-10,12H2,1-2H3,(H2,21,22,24)
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n/an/a 2.90n/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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440174
PNG
(CHEMBL2426572)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCC(C)O)c1
Show InChI InChI=1S/C21H27N5O3S2/c1-4-5-17-14(11-30-21-25-18(22)9-19(23)26-21)24-20(31-17)13-6-7-15(28-3)16(8-13)29-10-12(2)27/h6-9,12,27H,4-5,10-11H2,1-3H3,(H4,22,23,25,26)
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n/an/a 2.90n/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
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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n/an/a 3n/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)
BDBM50440151
PNG
(CHEMBL2426558)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)
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n/an/a 3n/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)
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))
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



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


(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))
BDBM50440155
PNG
(CHEMBL2426598)
Show SMILES CCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCF)c1
Show InChI InChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25)
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n/an/a 7n/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


(Homo sapiens (Human))
BDBM50440180
PNG
(CHEMBL2426566)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cc(F)cc(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C20H25FN6O3S3/c1-3-4-16-15(11-31-20-26-17(22)10-18(23)27-20)25-19(32-16)12-7-13(21)9-14(8-12)30-6-5-24-33(2,28)29/h7-10,24H,3-6,11H2,1-2H3,(H4,22,23,26,27)
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n/an/a 8n/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
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))
BDBM50440152
PNG
(CHEMBL2426557)
Show SMILES CCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cccc(F)c1
Show InChI InChI=1S/C16H16FN5S2/c1-2-12-11(8-23-16-21-13(18)7-14(19)22-16)20-15(24-12)9-4-3-5-10(17)6-9/h3-7H,2,8H2,1H3,(H4,18,19,21,22)
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n/an/a 11n/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
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



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


(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)
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