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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'NAD kinase (NADK)'   
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


(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 |r|
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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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)


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


(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 |r|
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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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)


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


(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 |r|
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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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)


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


(Staphylococcus aureus)		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 |r|
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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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


(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 |r|
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


(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 |r|
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


(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 |r|
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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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


(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 |r|
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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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


(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 |r|
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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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


(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 |r|
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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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


(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 |r|
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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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


(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 |r|
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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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