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Compile Data Set for Download or QSAR

Found 51 hits Enz. Inhib. hit(s) with Target = 'NAD kinase'   
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
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=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6QX6
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=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6QX6
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=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6QX6
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=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6QX6
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208878
PNG
(CHEMBL3883415)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(Cl)c3)nc12
Show InChI InChI=1S/C20H22ClN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
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=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6QX6
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=1S/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-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2ZG6QX6
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208780
PNG
(CHEMBL3884180)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C19H20BrN9O4S/c20-10-3-1-2-9(4-10)5-23-12(30)7-34-19-27-13-16(21)24-8-25-17(13)29(19)18-15(32)14(31)11(33-18)6-26-28-22/h1-4,8,11,14-15,18,31-32H,5-7H2,(H,23,30)(H2,21,24,25)/t11-,14-,15-,18-/m1/s1
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5.50E+4n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208778
PNG
(CHEMBL3885397)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)nc12
Show InChI InChI=1S/C22H23ClN10O4S/c23-11-1-2-13-12(5-11)10(6-27-13)3-4-26-15(34)8-38-22-31-16-19(24)28-9-29-20(16)33(22)21-18(36)17(35)14(37-21)7-30-32-25/h1-2,5-6,9,14,17-18,21,27,35-36H,3-4,7-8H2,(H,26,34)(H2,24,28,29)/t14-,17-,18-,21-/m1/s1
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6.50E+4n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208739
PNG
(CHEMBL3885207)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCCC(=O)NCCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C21H25BrN6O5S/c22-12-3-1-2-11(8-12)4-6-24-14(30)5-7-34-21-27-15-18(23)25-10-26-19(15)28(21)20-17(32)16(31)13(9-29)33-20/h1-3,8,10,13,16-17,20,29,31-32H,4-7,9H2,(H,24,30)(H2,23,25,26)/t13-,16-,17-,20-/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208802
PNG
(CHEMBL3885465)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C20H22BrN9O4S/c21-11-3-1-10(2-4-11)5-6-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-4,9,12,15-16,19,32-33H,5-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
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


Bioorg Med Chem Lett 17: 1512-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.012
BindingDB Entry DOI: 10.7270/Q2X066PQ
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208741
PNG
(CHEMBL3883614)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(SCC(=O)NCCc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C20H23Cl2N7O4S/c21-10-2-1-9(5-11(10)22)3-4-25-13(30)7-34-20-28-14-17(24)26-8-27-18(14)29(20)19-16(32)15(31)12(6-23)33-19/h1-2,5,8,12,15-16,19,31-32H,3-4,6-7,23H2,(H,25,30)(H2,24,26,27)/t12-,15-,16-,19-/m1/s1
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1.30E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208736
PNG
(CHEMBL3883373)
Show SMILES NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(SCC(=O)NCCc2ccc(Br)cc2)nc2c(N)ncnc12
Show InChI InChI=1S/C20H24BrN7O4S/c21-11-3-1-10(2-4-11)5-6-24-13(29)8-33-20-27-14-17(23)25-9-26-18(14)28(20)19-16(31)15(30)12(7-22)32-19/h1-4,9,12,15-16,19,30-31H,5-8,22H2,(H,24,29)(H2,23,25,26)/t12-,15-,16-,19-/m1/s1
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1.30E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208805
PNG
(CHEMBL3883397)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3c[nH]c4ccccc34)nc12
Show InChI InChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208745
PNG
(CHEMBL3884239)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12
Show InChI InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,26-27H,3-5H2,(H,18,25)(H2,16,19,20)/t7-,10-,11-,14-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208904
PNG
(CHEMBL3884876)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc(Cl)c(Cl)c3)nc12
Show InChI InChI=1S/C20H21Cl2N9O4S/c21-10-2-1-9(5-11(10)22)3-4-25-13(32)7-36-20-29-14-17(23)26-8-27-18(14)31(20)19-16(34)15(33)12(35-19)6-28-30-24/h1-2,5,8,12,15-16,19,33-34H,3-4,6-7H2,(H,25,32)(H2,23,26,27)/t12-,15-,16-,19-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208740
PNG
(CHEMBL3885345)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc4ccccc4c3)nc12
Show InChI InChI=1S/C24H25N9O4S/c25-21-18-22(29-12-28-21)33(23-20(36)19(35)16(37-23)10-30-32-26)24(31-18)38-11-17(34)27-8-7-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,12,16,19-20,23,35-36H,7-8,10-11H2,(H,27,34)(H2,25,28,29)/t16-,19-,20-,23-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208743
PNG
(CHEMBL3884081)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCCc3ccccc3)nc12
Show InChI InChI=1S/C21H25N9O4S/c22-18-15-19(26-11-25-18)30(20-17(33)16(32)13(34-20)9-27-29-23)21(28-15)35-10-14(31)24-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13,16-17,20,32-33H,4,7-10H2,(H,24,31)(H2,22,25,26)/t13-,16-,17-,20-/m1/s1
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1.50E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208737
PNG
(CHEMBL3884746)
Show SMILES CN(C)S(=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(SCC(=O)NCCc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C22H28Cl2N8O6S2/c1-31(2)40(36,37)29-8-14-17(34)18(35)21(38-14)32-20-16(19(25)27-10-28-20)30-22(32)39-9-15(33)26-6-5-11-3-4-12(23)13(24)7-11/h3-4,7,10,14,17-18,21,29,34-35H,5-6,8-9H2,1-2H3,(H,26,33)(H2,25,27,28)/t14-,17-,18-,21-/m1/s1
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1.60E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208779
PNG
(CHEMBL3884775)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CSc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c2c1
Show InChI InChI=1S/C23H26N10O5S/c1-37-12-2-3-14-13(6-12)11(7-27-14)4-5-26-16(34)9-39-23-31-17-20(24)28-10-29-21(17)33(23)22-19(36)18(35)15(38-22)8-30-32-25/h2-3,6-7,10,15,18-19,22,27,35-36H,4-5,8-9H2,1H3,(H,26,34)(H2,24,28,29)/t15-,18-,19-,22-/m1/s1
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1.60E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208795
PNG
(CHEMBL3885356)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(SCC(=O)NCCc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C20H22Cl2N6O4S/c1-9-15(30)16(31)19(32-9)28-18-14(17(23)25-8-26-18)27-20(28)33-7-13(29)24-5-4-10-2-3-11(21)12(22)6-10/h2-3,6,8-9,15-16,19,30-31H,4-5,7H2,1H3,(H,24,29)(H2,23,25,26)/t9-,15-,16-,19-/m1/s1
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1.80E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208735
PNG
(CHEMBL3884857)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(Cl)c3)nc12
Show InChI InChI=1S/C20H23ClN6O5S/c21-11-3-1-2-10(6-11)4-5-23-13(29)8-33-20-26-14-17(22)24-9-25-18(14)27(20)19-16(31)15(30)12(7-28)32-19/h1-3,6,9,12,15-16,19,28,30-31H,4-5,7-8H2,(H,23,29)(H2,22,24,25)/t12-,15-,16-,19-/m1/s1
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2.00E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208774
PNG
(CHEMBL3885310)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C20H22ClN9O4S/c21-11-3-1-10(2-4-11)5-6-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-4,9,12,15-16,19,32-33H,5-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
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2.10E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208874
PNG
(CHEMBL3883624)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCc3ccnc(Cl)c3)nc12
Show InChI InChI=1S/C18H19ClN10O4S/c19-10-3-8(1-2-22-10)4-23-11(30)6-34-18-27-12-15(20)24-7-25-16(12)29(18)17-14(32)13(31)9(33-17)5-26-28-21/h1-3,7,9,13-14,17,31-32H,4-6H2,(H,23,30)(H2,20,24,25)/t9-,13-,14-,17-/m1/s1
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2.20E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208781
PNG
(CHEMBL3883763)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc(cc3)C(F)(F)F)nc12
Show InChI InChI=1S/C21H22F3N9O4S/c22-21(23,24)11-3-1-10(2-4-11)5-6-27-13(34)8-38-20-31-14-17(25)28-9-29-18(14)33(20)19-16(36)15(35)12(37-19)7-30-32-26/h1-4,9,12,15-16,19,35-36H,5-8H2,(H,27,34)(H2,25,28,29)/t12-,15-,16-,19-/m1/s1
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2.30E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208773
PNG
(CHEMBL3884901)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C20H23BrN6O5S/c21-11-3-1-10(2-4-11)5-6-23-13(29)8-33-20-26-14-17(22)24-9-25-18(14)27(20)19-16(31)15(30)12(7-28)32-19/h1-4,9,12,15-16,19,28,30-31H,5-8H2,(H,23,29)(H2,22,24,25)/t12-,15-,16-,19-/m1/s1
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2.50E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208775
PNG
(CHEMBL3884119)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(c3)C(F)(F)F)nc12
Show InChI InChI=1S/C21H22F3N9O4S/c22-21(23,24)11-3-1-2-10(6-11)4-5-27-13(34)8-38-20-31-14-17(25)28-9-29-18(14)33(20)19-16(36)15(35)12(37-19)7-30-32-26/h1-3,6,9,12,15-16,19,35-36H,4-5,7-8H2,(H,27,34)(H2,25,28,29)/t12-,15-,16-,19-/m1/s1
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3.00E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208742
PNG
(CHEMBL3884982)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
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3.30E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208734
PNG
(CHEMBL3883980)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C20H23BrN6O5S/c21-11-3-1-2-10(6-11)4-5-23-13(29)8-33-20-26-14-17(22)24-9-25-18(14)27(20)19-16(31)15(30)12(7-28)32-19/h1-3,6,9,12,15-16,19,28,30-31H,4-5,7-8H2,(H,23,29)(H2,22,24,25)/t12-,15-,16-,19-/m1/s1
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3.35E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208744
PNG
(CHEMBL3885137)
Show SMILES Cn1cc(CCNC(=O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2ccccc12
Show InChI InChI=1S/C23H26N10O4S/c1-32-9-12(13-4-2-3-5-14(13)32)6-7-26-16(34)10-38-23-30-17-20(24)27-11-28-21(17)33(23)22-19(36)18(35)15(37-22)8-29-31-25/h2-5,9,11,15,18-19,22,35-36H,6-8,10H2,1H3,(H,26,34)(H2,24,27,28)/t15-,18-,19-,22-/m1/s1
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3.50E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208738
PNG
(CHEMBL3885227)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H23N9O4S/c21-17-14-18(25-10-24-17)29(19-16(32)15(31)12(33-19)8-26-28-22)20(27-14)34-9-13(30)23-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,31-32H,6-9H2,(H,23,30)(H2,21,24,25)/t12-,15-,16-,19-/m1/s1
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3.50E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208776
PNG
(CHEMBL3883970)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccc(Cl)c(Cl)c3)nc12
Show InChI InChI=1S/C20H22Cl2N6O5S/c21-10-2-1-9(5-11(10)22)3-4-24-13(30)7-34-20-27-14-17(23)25-8-26-18(14)28(20)19-16(32)15(31)12(6-29)33-19/h1-2,5,8,12,15-16,19,29,31-32H,3-4,6-7H2,(H,24,30)(H2,23,25,26)/t12-,15-,16-,19-/m1/s1
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4.25E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208777
PNG
(CHEMBL3883775)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc12
Show InChI InChI=1S/C21H23N11O4S/c22-18-15-19(26-9-25-18)32(20-17(35)16(34)12(36-20)7-27-31-23)21(30-15)37-8-14(33)24-6-5-13-28-10-3-1-2-4-11(10)29-13/h1-4,9,12,16-17,20,34-35H,5-8H2,(H,24,33)(H,28,29)(H2,22,25,26)/t12-,16-,17-,20-/m1/s1
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5.25E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase


(Homo sapiens)
BDBM50208905
PNG
(CHEMBL3884652)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)nc12
Show InChI InChI=1S/C22H24ClN7O5S/c23-11-1-2-13-12(5-11)10(6-26-13)3-4-25-15(32)8-36-22-29-16-19(24)27-9-28-20(16)30(22)21-18(34)17(33)14(7-31)35-21/h1-2,5-6,9,14,17-18,21,26,31,33-34H,3-4,7-8H2,(H,25,32)(H2,24,27,28)/t14-,17-,18-,21-/m1/s1
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7.75E+5n/an/an/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phospha...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
More data for this
Ligand-Target Pair
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
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


Bioorg Med Chem 17: 5656-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.013
BindingDB Entry DOI: 10.7270/Q2T153N2
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208734
PNG
(CHEMBL3883980)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C20H23BrN6O5S/c21-11-3-1-2-10(6-11)4-5-23-13(29)8-33-20-26-14-17(22)24-9-25-18(14)27(20)19-16(31)15(30)12(7-28)32-19/h1-3,6,9,12,15-16,19,28,30-31H,4-5,7-8H2,(H,23,29)(H2,22,24,25)/t12-,15-,16-,19-/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208780
PNG
(CHEMBL3884180)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C19H20BrN9O4S/c20-10-3-1-2-9(4-10)5-23-12(30)7-34-19-27-13-16(21)24-8-25-17(13)29(19)18-15(32)14(31)11(33-18)6-26-28-22/h1-4,8,11,14-15,18,31-32H,5-7H2,(H,23,30)(H2,21,24,25)/t11-,14-,15-,18-/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208739
PNG
(CHEMBL3885207)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCCC(=O)NCCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C21H25BrN6O5S/c22-12-3-1-2-11(8-12)4-6-24-14(30)5-7-34-21-27-15-18(23)25-10-26-19(15)28(21)20-17(32)16(31)13(9-29)33-20/h1-3,8,10,13,16-17,20,29,31-32H,4-7,9H2,(H,24,30)(H2,23,25,26)/t13-,16-,17-,20-/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208742
PNG
(CHEMBL3884982)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3cccc(Br)c3)nc12
Show InChI InChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208738
PNG
(CHEMBL3885227)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H23N9O4S/c21-17-14-18(25-10-24-17)29(19-16(32)15(31)12(33-19)8-26-28-22)20(27-14)34-9-13(30)23-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,31-32H,6-9H2,(H,23,30)(H2,21,24,25)/t12-,15-,16-,19-/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208745
PNG
(CHEMBL3884239)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12
Show InChI InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,26-27H,3-5H2,(H,18,25)(H2,16,19,20)/t7-,10-,11-,14-/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208906
PNG
(CHEMBL3884345)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H24N6O5S/c21-17-14-18(24-10-23-17)26(19-16(30)15(29)12(8-27)31-19)20(25-14)32-9-13(28)22-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,27,29-30H,6-9H2,(H,22,28)(H2,21,23,24)/t12-,15-,16-,19-/m1/s1
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UniProtKB/SwissProt

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Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
NAD kinase (NADK)


(Staphylococcus aureus)
BDBM50208874
PNG
(CHEMBL3883624)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCc3ccnc(Cl)c3)nc12
Show InChI InChI=1S/C18H19ClN10O4S/c19-10-3-8(1-2-22-10)4-23-11(30)6-34-18-27-12-15(20)24-7-25-16(12)29(18)17-14(32)13(31)9(33-17)5-26-28-21/h1-3,7,9,13-14,17,31-32H,4-6H2,(H,23,30)(H2,20,24,25)/t9-,13-,14-,17-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



France; CNRS

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus COL NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate ...


Eur J Med Chem 124: 1041-1056 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.033
BindingDB Entry DOI: 10.7270/Q2WH2S1K
More data for this
Ligand-Target Pair
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