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Compile Data Set for Download or QSAR

Found 507 hits with Last Name = 'parsons' 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
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24601
PNG
(Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310456
PNG
(4-(1-cyclobutyl-1H-benzo[d]imidazol-2-yl)-1,2,5-ox...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CCC1
Show InChI InChI=1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-6-1-2-7-10(9)18(13)8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,14,17)
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NCI pathway
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24614
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1
Show InChI InChI=1S/C17H16N8O/c1-2-20-17(26)24-16-22-13-6-11(12-8-18-10-19-9-12)7-14(15(13)23-16)25-5-3-4-21-25/h3-10H,2H2,1H3,(H3,20,22,23,24,26)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24606
PNG
(Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24608
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24607
PNG
(2-[(ethylcarbamoyl)amino]-N-methyl-5-(pyridin-3-yl...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C17H18N6O2/c1-3-20-17(25)23-16-21-13-8-11(10-5-4-6-19-9-10)7-12(14(13)22-16)15(24)18-2/h4-9H,3H2,1-2H3,(H,18,24)(H3,20,21,22,23,25)
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5n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24610
PNG
(1-[5,7-bis(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1
Show InChI InChI=1S/C20H18N6O/c1-2-23-20(27)26-19-24-17-10-15(13-5-3-7-21-11-13)9-16(18(17)25-19)14-6-4-8-22-12-14/h3-12H,2H2,1H3,(H3,23,24,25,26,27)
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6n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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7 -47.3n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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7n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24606
PNG
(Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
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8 -47.0n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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10 -46.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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10 -46.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase


(Staphylococcus aureus)
BDBM24601
PNG
(Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)
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10 -46.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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11n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310459
PNG
(4-(1-(cyclopropylmethyl)-1H-benzo[d]imidazol-2-yl)...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CC1CC1
Show InChI InChI=1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-3-1-2-4-10(9)18(13)7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,17)
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12n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310458
PNG
(4-(1-cyclohexyl-1H-benzo[d]imidazol-2-yl)-1,2,5-ox...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CCCCC1
Show InChI InChI=1S/C15H17N5O/c16-14-13(18-21-19-14)15-17-11-8-4-5-9-12(11)20(15)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,16,19)
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12n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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12n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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12 -46.0n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310457
PNG
(4-(1-cyclopentyl-1H-benzo[d]imidazol-2-yl)-1,2,5-o...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CCCC1
Show InChI InChI=1S/C14H15N5O/c15-13-12(17-20-18-13)14-16-10-7-3-4-8-11(10)19(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,18)
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13n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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14n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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14n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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14 -45.6n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24613
PNG
(3-ethyl-1-[6-methoxy-5-(2-methoxypyrimidin-5-yl)-1...)
Show SMILES CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cnc(OC)nc1
Show InChI InChI=1S/C16H18N6O3/c1-4-17-15(23)22-14-20-11-5-10(13(24-2)6-12(11)21-14)9-7-18-16(25-3)19-8-9/h5-8H,4H2,1-3H3,(H3,17,20,21,22,23)
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15n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24608
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)
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15 -45.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310475
PNG
((2-(4-amino-1,2,5-oxadiazol-3-yl)-1-cyclobutyl-1H-...)
Show SMILES Nc1nonc1-c1nc2cc(CO)ccc2n1C1CCC1
Show InChI InChI=1S/C14H15N5O2/c15-13-12(17-21-18-13)14-16-10-6-8(7-20)4-5-11(10)19(14)9-2-1-3-9/h4-6,9,20H,1-3,7H2,(H2,15,18)
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16n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24614
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1
Show InChI InChI=1S/C17H16N8O/c1-2-20-17(26)24-16-22-13-6-11(12-8-18-10-19-9-12)7-14(15(13)23-16)25-5-3-4-21-25/h3-10H,2H2,1H3,(H3,20,22,23,24,26)
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16 -45.2n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24610
PNG
(1-[5,7-bis(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1
Show InChI InChI=1S/C20H18N6O/c1-2-23-20(27)26-19-24-17-10-15(13-5-3-7-21-11-13)9-16(18(17)25-19)14-6-4-8-22-12-14/h3-12H,2H2,1H3,(H3,23,24,25,26,27)
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17 -45.1n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24612
PNG
(1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiaz...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(OCc3ccccc3)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-2-24-22(28)27-21-25-18-11-17(16-9-6-10-23-13-16)12-19(20(18)26-21)29-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H3,24,25,26,27,28)
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18n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310474
PNG
(4-(1-cyclobutyl-5-methyl-1H-benzo[d]imidazol-2-yl)...)
Show SMILES Cc1ccc2n(C3CCC3)c(nc2c1)-c1nonc1N
Show InChI InChI=1S/C14H15N5O/c1-8-5-6-11-10(7-8)16-14(12-13(15)18-20-17-12)19(11)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,15,18)
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19n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24600
PNG
(3-ethyl-1-[5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2...)
Show SMILES CCNC(=O)Nc1nc2cc(ccc2[nH]1)-c1cncnc1
Show InChI InChI=1S/C14H14N6O/c1-2-17-14(21)20-13-18-11-4-3-9(5-12(11)19-13)10-6-15-8-16-7-10/h3-8H,2H2,1H3,(H3,17,18,19,20,21)
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20n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310461
PNG
(4-(1-isobutyl-1H-benzo[d]imidazol-2-yl)-1,2,5-oxad...)
Show SMILES CC(C)Cn1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C13H15N5O/c1-8(2)7-18-10-6-4-3-5-9(10)15-13(18)11-12(14)17-19-16-11/h3-6,8H,7H2,1-2H3,(H2,14,17)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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23n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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23 -44.3n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24607
PNG
(2-[(ethylcarbamoyl)amino]-N-methyl-5-(pyridin-3-yl...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C17H18N6O2/c1-3-20-17(25)23-16-21-13-8-11(10-5-4-6-19-9-10)7-12(14(13)22-16)15(24)18-2/h4-9H,3H2,1-2H3,(H,18,24)(H3,20,21,22,23,25)
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26 -44.0n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310463
PNG
(2-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzo[d]imi...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1-c1ccccc1C#N |(29.45,-32.67,;29.92,-34.14,;31.39,-34.61,;31.39,-36.15,;29.92,-36.63,;29.02,-35.38,;27.48,-35.38,;26.57,-34.13,;25.09,-34.61,;23.75,-33.84,;22.42,-34.61,;22.42,-36.16,;23.76,-36.93,;25.09,-36.16,;26.57,-36.64,;27.04,-38.1,;28.54,-38.41,;29.03,-39.87,;27.99,-41.03,;26.48,-40.71,;26.01,-39.24,;24.51,-38.92,;23,-38.6,)|
Show InChI InChI=1S/C16H10N6O/c17-9-10-5-1-3-7-12(10)22-13-8-4-2-6-11(13)19-16(22)14-15(18)21-23-20-14/h1-8H,(H2,18,21)
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26n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310466
PNG
(4-(1-(2-methoxyphenyl)-1H-benzo[d]imidazol-2-yl)-1...)
Show SMILES COc1ccccc1-n1c(nc2ccccc12)-c1nonc1N |(24.61,-6.88,;25.42,-5.57,;26.96,-5.62,;27.69,-6.97,;29.23,-7.01,;30.03,-5.69,;29.3,-4.35,;27.77,-4.31,;27.04,-2.96,;27.95,-1.7,;27.03,-.45,;25.56,-.93,;24.22,-.16,;22.9,-.93,;22.89,-2.48,;24.23,-3.25,;25.56,-2.48,;29.48,-1.7,;30.39,-2.95,;31.85,-2.47,;31.85,-.93,;30.39,-.46,;29.91,1.01,)|
Show InChI InChI=1S/C16H13N5O2/c1-22-13-9-5-4-8-12(13)21-11-7-3-2-6-10(11)18-16(21)14-15(17)20-23-19-14/h2-9H,1H3,(H2,17,20)
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31n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24602
PNG
(3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzod...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C15H14FN5O/c1-2-18-15(22)21-14-19-12-6-10(9-4-3-5-17-8-9)11(16)7-13(12)20-14/h3-8H,2H2,1H3,(H3,18,19,20,21,22)
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33n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50310470
PNG
(4-(5-amino-1-cyclobutyl-1H-benzo[d]imidazol-2-yl)-...)
Show SMILES Nc1nonc1-c1nc2cc(N)ccc2n1C1CCC1
Show InChI InChI=1S/C13H14N6O/c14-7-4-5-10-9(6-7)16-13(11-12(15)18-20-17-11)19(10)8-2-1-3-8/h4-6,8H,1-3,14H2,(H2,15,18)
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34n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24612
PNG
(1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiaz...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(OCc3ccccc3)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-2-24-22(28)27-21-25-18-11-17(16-9-6-10-23-13-16)12-19(20(18)26-21)29-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H3,24,25,26,27,28)
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35 -43.3n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24606
PNG
(Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
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35n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24602
PNG
(3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzod...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C15H14FN5O/c1-2-18-15(22)21-14-19-12-6-10(9-4-3-5-17-8-9)11(16)7-13(12)20-14/h3-8H,2H2,1H3,(H3,18,19,20,21,22)
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38 -43.1n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310471
PNG
(4-(1-cyclobutyl-5-methoxy-1H-benzo[d]imidazol-2-yl...)
Show SMILES COc1ccc2n(C3CCC3)c(nc2c1)-c1nonc1N
Show InChI InChI=1S/C14H15N5O2/c1-20-9-5-6-11-10(7-9)16-14(12-13(15)18-21-17-12)19(11)8-3-2-4-8/h5-8H,2-4H2,1H3,(H2,15,18)
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39n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310454
PNG
(4-(1-isopropyl-1H-benzo[d]imidazol-2-yl)-1,2,5-oxa...)
Show SMILES CC(C)n1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C12H13N5O/c1-7(2)17-9-6-4-3-5-8(9)14-12(17)10-11(13)16-18-15-10/h3-7H,1-2H3,(H2,13,16)
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40n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24613
PNG
(3-ethyl-1-[6-methoxy-5-(2-methoxypyrimidin-5-yl)-1...)
Show SMILES CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cnc(OC)nc1
Show InChI InChI=1S/C16H18N6O3/c1-4-17-15(23)22-14-20-11-5-10(13(24-2)6-12(11)21-14)9-7-18-16(25-3)19-8-9/h5-8H,4H2,1-3H3,(H3,17,20,21,22,23)
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44 -42.7n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24608
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)
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46n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
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