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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'NAD kinase'   
Target
(Institution)
LigandTarget
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
NAD kinase


(Homo sapiens)
BDBM50295364
PNG
((8-Bromoadenosine-5'-yl)(adenosine-5'-yl)disulfide...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(Br)nc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H23BrN10O6S2/c21-20-29-9-15(23)25-4-27-17(9)31(20)19-13(35)11(33)7(37-19)2-39-38-1-6-10(32)12(34)18(36-6)30-5-28-8-14(22)24-3-26-16(8)30/h3-7,10-13,18-19,32-35H,1-2H2,(H2,22,24,26)(H2,23,25,27)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50295365
PNG
(CHEMBL562056 | Di(8-bromoadenosine-5'-yl)disulfide)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4c(Br)nc5c(N)ncnc45)[C@@H](O)[C@H]3O)c(Br)nc12
Show InChI InChI=1S/C20H22Br2N10O6S2/c21-19-29-7-13(23)25-3-27-15(7)31(19)17-11(35)9(33)5(37-17)1-39-40-2-6-10(34)12(36)18(38-6)32-16-8(30-20(32)22)14(24)26-4-28-16/h3-6,9-12,17-18,33-36H,1-2H2,(H2,23,25,27)(H2,24,26,28)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50295367
PNG
(CHEMBL538665 | Di(8-Phenyladenosine-5'-yl)disulfid...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4c(nc5c(N)ncnc45)-c4ccccc4)[C@@H](O)[C@H]3O)c(nc12)-c1ccccc1
Show InChI InChI=1S/C32H32N10O6S2/c33-25-19-29(37-13-35-25)41(27(39-19)15-7-3-1-4-8-15)31-23(45)21(43)17(47-31)11-49-50-12-18-22(44)24(46)32(48-18)42-28(16-9-5-2-6-10-16)40-20-26(34)36-14-38-30(20)42/h1-10,13-14,17-18,21-24,31-32,43-46H,11-12H2,(H2,33,35,37)(H2,34,36,38)/t17-,18-,21-,22-,23-,24-,31-,32-/m1/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50295362
PNG
((2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METH...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H24N10O6S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(35-19)1-37-38-2-8-12(32)14(34)20(36-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
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n/an/a 8.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50203628
PNG
(Benzamide adenine dinucleotide | CHEMBL233434 | be...)
Show SMILES NC(=O)c1cccc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50295363
PNG
((tiazofurin-5'-yl)(adenosin-5'-yl)disulfide | CHEM...)
Show SMILES NC(=O)c1csc(n1)[C@@H]1O[C@H](CSSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N7O7S3/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(33-19)3-36-35-2-7-10(27)12(29)14(32-7)18-25-6(1-34-18)16(21)31/h1,4-5,7-8,10-14,19,27-30H,2-3H2,(H2,21,31)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50295366
PNG
(CHEMBL558497 | Di(2'-C-methyladenosine-5'-yl)disul...)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc34)[C@](C)(O)[C@@H]2O)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H28N10O6S2/c1-21(35)13(33)9(37-19(21)31-7-29-11-15(23)25-5-27-17(11)31)3-39-40-4-10-14(34)22(2,36)20(38-10)32-8-30-12-16(24)26-6-28-18(12)32/h5-10,13-14,19-20,33-36H,3-4H2,1-2H3,(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,19-,20-,21-,22-/m1/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase by modified HPLC based assay


Citation and Details
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM141970
PNG
(US8927520, 19)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O
Show InChI InChI=1/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14?,15?,16+,17+,22-,23-/s2
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US Patent
5.00E+3n/an/an/an/an/an/an/an/a



Institut Pasteur; Institut Curie

US Patent


Assay Description
For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to ...


US Patent US8927520 (2015)

More data for this
Ligand-Target Pair
NAD kinase 1 (NADK1)


(Listeria monocytogenes)
BDBM141970
PNG
(US8927520, 19)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O
Show InChI InChI=1/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14?,15?,16+,17+,22-,23-/s2
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US Patent
1.00E+4n/an/an/an/an/an/an/an/a



Institut Pasteur; Institut Curie

US Patent


Assay Description
For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to ...


US Patent US8927520 (2015)

More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM141971
PNG
(US8927520, 22)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O
Show InChI InChI=1/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14?,15?,16+,17+,22-,23-/s2
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US Patent
1.50E+4n/an/an/an/an/an/an/an/a



Institut Pasteur; Institut Curie

US Patent


Assay Description
For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to ...


US Patent US8927520 (2015)

More data for this
Ligand-Target Pair
NAD kinase 1 (NADK1)


(Listeria monocytogenes)
BDBM141971
PNG
(US8927520, 22)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O
Show InChI InChI=1/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14?,15?,16+,17+,22-,23-/s2
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US Patent
2.00E+4n/an/an/an/an/an/an/an/a



Institut Pasteur; Institut Curie

US Patent


Assay Description
For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to ...


US Patent US8927520 (2015)

More data for this
Ligand-Target Pair
NAD kinase 1 (NADK1)


(Listeria monocytogenes)
BDBM141969
PNG
(US8927520, 17)
Show SMILES NC[C@H]1O[C@H]([C@@H](O)C1O)n1c(SCC(=O)NC[C@H]2O[C@H]([C@@H](O)C2O)n2cnc3c(N)ncnc23)nc2c(N)ncnc12
Show InChI InChI=1/C22H28N12O7S/c23-1-7-12(36)15(39)21(40-7)34-19-11(17(25)28-5-30-19)32-22(34)42-3-9(35)26-2-8-13(37)14(38)20(41-8)33-6-31-10-16(24)27-4-29-18(10)33/h4-8,12-15,20-21,36-39H,1-3,23H2,(H,26,35)(H2,24,27,29)(H2,25,28,30)/t7-,8-,12?,13?,14+,15+,20-,21-/s2
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US Patent
3.00E+4n/an/an/an/an/an/an/an/a



Institut Pasteur; Institut Curie

US Patent


Assay Description
For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to ...


US Patent US8927520 (2015)

More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM141969
PNG
(US8927520, 17)
Show SMILES NC[C@H]1O[C@H]([C@@H](O)C1O)n1c(SCC(=O)NC[C@H]2O[C@H]([C@@H](O)C2O)n2cnc3c(N)ncnc23)nc2c(N)ncnc12
Show InChI InChI=1/C22H28N12O7S/c23-1-7-12(36)15(39)21(40-7)34-19-11(17(25)28-5-30-19)32-22(34)42-3-9(35)26-2-8-13(37)14(38)20(41-8)33-6-31-10-16(24)27-4-29-18(10)33/h4-8,12-15,20-21,36-39H,1-3,23H2,(H,26,35)(H2,24,27,29)(H2,25,28,30)/t7-,8-,12?,13?,14+,15+,20-,21-/s2
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US Patent
5.00E+4n/an/an/an/an/an/an/an/a



Institut Pasteur; Institut Curie

US Patent


Assay Description
For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to ...


US Patent US8927520 (2015)

More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50203628
PNG
(Benzamide adenine dinucleotide | CHEMBL233434 | be...)
Show SMILES NC(=O)c1cccc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1
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9.00E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human NAD kinase


Citation and Details
More data for this
Ligand-Target Pair