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Compile Data Set for Download or QSAR

Found 862 hits with Last Name = 'nelson' and Initial = 'k'   
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
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448761
PNG
(CHEMBL3128021 | US8835445, 22)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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 0.00200n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448757
PNG
(CHEMBL3128025 | US8835445, 18)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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 0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448759
PNG
(CHEMBL3128023 | US8835445, 17)
Show SMILES Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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 0.00700n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448758
PNG
(CHEMBL3128024)
Show SMILES Cc1cc2nc(-c3ccoc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6O/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
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 0.00800n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448743
PNG
(CHEMBL3128015)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(30.8,-13.77,;31.28,-12.3,;30.26,-11.15,;30.74,-9.7,;29.97,-8.37,;31,-7.23,;30.69,-5.71,;31.73,-4.57,;30.96,-3.22,;29.45,-3.54,;29.28,-5.08,;32.41,-7.85,;33.74,-7.09,;35.08,-7.86,;36.41,-7.08,;37.74,-7.85,;39.08,-7.07,;40.42,-7.84,;39.07,-5.53,;37.73,-4.77,;37.73,-3.23,;36.41,-5.54,;35.07,-4.77,;33.74,-5.55,;32.96,-4.2,;32.25,-9.38,;33.27,-10.52,;32.79,-11.98,;33.82,-13.13,)|
Show InChI InChI=1S/C21H17ClN6S/c1-10-6-15-17(7-11(10)2)28(20(25-15)18-4-3-5-29-18)16-9-14-12(8-13(16)22)19(23)27-21(24)26-14/h3-9H,1-2H3,(H4,23,24,26,27)
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 0.0100n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(17.33,-13.36,;17.81,-11.9,;16.79,-10.75,;17.27,-9.29,;16.5,-7.97,;17.53,-6.82,;17.22,-5.31,;18.26,-4.16,;17.49,-2.82,;15.98,-3.13,;15.81,-4.67,;18.94,-7.45,;20.27,-6.69,;21.61,-7.46,;22.94,-6.68,;24.27,-7.44,;25.61,-6.67,;26.95,-7.44,;25.6,-5.12,;24.26,-4.36,;24.26,-2.82,;22.94,-5.13,;21.6,-4.37,;20.27,-5.14,;19.49,-3.8,;18.78,-8.98,;19.8,-10.12,;19.32,-11.58,;20.35,-12.72,)|
Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
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 0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448740
PNG
(CHEMBL3128018)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(14.61,-27.8,;16.12,-27.49,;16.6,-26.02,;15.58,-24.88,;16.06,-23.42,;15.29,-22.09,;16.32,-20.95,;16,-19.43,;17.05,-18.29,;16.28,-16.94,;14.77,-17.26,;14.6,-18.8,;17.73,-21.57,;19.06,-20.81,;20.39,-21.58,;21.73,-20.8,;23.06,-21.57,;24.4,-20.8,;25.73,-21.56,;24.39,-19.25,;23.05,-18.49,;23.04,-16.95,;21.73,-19.26,;20.39,-18.5,;19.06,-19.27,;18.28,-17.92,;17.56,-23.11,;18.58,-24.25,;18.11,-25.7,;19.14,-26.85,;18.66,-28.31,)|
Show InChI InChI=1S/C20H16ClN7O2S/c1-29-15-7-12-14(8-16(15)30-2)28(18(25-12)19-24-3-4-31-19)13-6-11-9(5-10(13)21)17(22)27-20(23)26-11/h3-8H,1-2H3,(H4,22,23,26,27)
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 0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448756
PNG
(CHEMBL3128026 | US8835445, 21)
Show SMILES Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
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 0.0120n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448741
PNG
(CHEMBL3128017)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC |(1.21,-27.45,;2.72,-27.14,;3.2,-25.67,;2.17,-24.52,;2.65,-23.07,;1.89,-21.74,;2.92,-20.6,;2.6,-19.08,;3.65,-17.94,;2.88,-16.59,;1.36,-16.91,;1.2,-18.45,;4.32,-21.22,;5.66,-20.46,;6.99,-21.23,;8.33,-20.45,;9.66,-21.22,;11,-20.44,;12.33,-21.21,;10.99,-18.9,;9.65,-18.14,;9.64,-16.6,;8.32,-18.91,;6.99,-18.14,;5.66,-18.92,;4.88,-17.57,;4.16,-22.75,;5.18,-23.89,;4.71,-25.35,;5.74,-26.5,;5.26,-27.96,)|
Show InChI InChI=1S/C21H19N7O2S/c1-10-6-11-12(26-21(23)27-18(11)22)7-14(10)28-15-9-17(30-3)16(29-2)8-13(15)25-19(28)20-24-4-5-31-20/h4-9H,1-3H3,(H4,22,23,26,27)
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 0.0190n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351175
PNG
(CHEMBL1818127 | US8835445, 30)
Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
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 0.0200n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448753
PNG
(CHEMBL3127912 | US8835445, 16)
Show SMILES Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)16-5-3-4-8-25-16)14-6-7-15-17(11-14)27-22(24)28-20(15)23/h3-11H,1-2H3,(H4,23,24,27,28)
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 0.0220n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448738
PNG
(CHEMBL3127909)
Show SMILES COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(42.33,-27.62,;43.83,-27.3,;44.31,-25.84,;43.29,-24.69,;43.77,-23.23,;43,-21.91,;44.03,-20.76,;43.72,-19.25,;44.76,-18.1,;43.99,-16.76,;42.48,-17.08,;42.31,-18.62,;45.44,-21.39,;46.77,-20.63,;48.11,-21.4,;49.44,-20.62,;50.78,-21.39,;52.11,-20.61,;53.45,-21.38,;52.1,-19.06,;50.76,-18.3,;50.76,-16.76,;49.44,-19.08,;48.1,-18.31,;46.77,-19.08,;45.99,-17.74,;45.28,-22.92,;46.3,-24.06,;45.82,-25.52,;46.85,-26.67,;46.38,-28.13,)|
Show InChI InChI=1S/C21H17ClN6O3/c1-29-17-8-13-15(9-18(17)30-2)28(20(25-13)16-4-3-5-31-16)14-7-12-10(6-11(14)22)19(23)27-21(24)26-12/h3-9H,1-2H3,(H4,23,24,26,27)
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 0.0240n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351173
PNG
(CHEMBL1818129 | US8835445, 40)
Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC
Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)
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 0.0250n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351174
PNG
(CHEMBL1818128 | US8835445, 31)
Show SMILES CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C |(2,-3.46,;.66,-2.69,;-.67,-3.47,;-2,-2.7,;-3.33,-3.47,;-4.68,-2.7,;-4.67,-1.16,;-6,-.39,;-6,1.14,;-4.66,1.91,;-3.34,1.14,;-3.34,-.39,;-2.01,-1.16,;-.68,-.39,;.66,-1.17,;1.99,-.39,;3.33,-1.15,;4.66,-.38,;6,-1.14,;4.65,1.17,;3.32,1.93,;3.31,3.47,;1.99,1.16,;.66,1.92,;-.67,1.15,;-2.01,1.92,)|
Show InChI InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)
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 0.0260n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448751
PNG
(CHEMBL3127914)
Show SMILES Cc1cc2nc(-c3ccncc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)14-5-7-25-8-6-14)15-3-4-16-17(11-15)27-22(24)28-20(16)23/h3-11H,1-2H3,(H4,23,24,27,28)
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 0.0260n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448745
PNG
(CHEMBL3128013 | US8835445, 26)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C |(2.23,-13.87,;2.71,-12.41,;1.68,-11.26,;2.16,-9.8,;1.4,-8.48,;2.43,-7.33,;2.11,-5.82,;3.16,-4.67,;2.39,-3.33,;.87,-3.65,;.71,-5.19,;3.83,-7.96,;5.17,-7.2,;6.5,-7.97,;7.83,-7.19,;9.17,-7.96,;10.5,-7.18,;11.84,-7.95,;10.5,-5.63,;9.16,-4.87,;9.15,-3.33,;7.83,-5.65,;6.5,-4.88,;5.17,-5.65,;4.4,-4.32,;3.67,-9.49,;4.69,-10.63,;4.22,-12.09,;5.25,-13.24,)|
Show InChI InChI=1S/C21H19N7S/c1-10-7-15-17(8-11(10)2)28(19(25-15)20-24-4-5-29-20)16-9-14-13(6-12(16)3)18(22)27-21(23)26-14/h4-9H,1-3H3,(H4,22,23,26,27)
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 0.0300n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448739
PNG
(CHEMBL3128019)
Show SMILES COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(28.58,-28.03,;30.09,-27.71,;30.57,-26.25,;29.54,-25.1,;30.02,-23.64,;29.25,-22.31,;30.29,-21.17,;29.97,-19.66,;31.02,-18.51,;30.25,-17.17,;28.73,-17.48,;28.57,-19.02,;31.69,-21.8,;33.03,-21.03,;34.36,-21.81,;35.69,-21.03,;37.03,-21.79,;38.36,-21.02,;39.7,-21.78,;38.35,-19.47,;37.02,-18.71,;37.01,-17.17,;35.69,-19.48,;34.36,-18.72,;33.03,-19.49,;32.25,-18.14,;31.53,-23.33,;32.55,-24.47,;32.08,-25.93,;33.11,-27.07,;32.63,-28.54,)|
Show InChI InChI=1S/C21H17ClN6O2S/c1-29-16-8-13-15(9-17(16)30-2)28(20(25-13)18-4-3-5-31-18)14-7-12-10(6-11(14)22)19(23)27-21(24)26-12/h3-9H,1-2H3,(H4,23,24,26,27)
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 0.0480n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
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 0.0800n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
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 0.0810n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448760
PNG
(CHEMBL3128022)
Show SMILES Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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 0.0960n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351182
PNG
(CHEMBL1818106)
Show SMILES CC(C)c1ccccc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C18H20N4/c1-10(2)12-6-4-5-7-13(12)14-9-16-15(8-11(14)3)17(19)22-18(20)21-16/h4-10H,1-3H3,(H4,19,20,21,22)
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 0.130n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448749
PNG
(CHEMBL3127916 | US8835445, 15)
Show SMILES Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H20N6/c1-10-7-16-17(8-11(10)2)26(19(23-16)12-3-4-12)13-5-6-14-15(9-13)24-20(22)25-18(14)21/h5-9,12H,3-4H2,1-2H3,(H4,21,22,24,25)
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 0.140n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448742
PNG
(CHEMBL3128016)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC
Show InChI InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
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 0.160n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351184
PNG
(CHEMBL1818117)
Show SMILES CCc1ccccc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H18N4/c1-3-11-6-4-5-7-12(11)13-9-15-14(8-10(13)2)16(18)21-17(19)20-15/h4-9H,3H2,1-2H3,(H4,18,19,20,21)
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 0.190n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448746
PNG
(CHEMBL3127919)
Show SMILES Cc1cc2nc(C3CCCO3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H22N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h5-6,8-10,18H,3-4,7H2,1-2H3,(H4,22,23,25,26)
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 0.200n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351179
PNG
(CHEMBL1818121)
Show SMILES CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)
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 0.240n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448752
PNG
(CHEMBL3127913)
Show SMILES Cc1cc2nc(-c3cccnc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-8-18-19(9-13(12)2)29(21(26-18)14-4-3-7-25-11-14)15-5-6-16-17(10-15)27-22(24)28-20(16)23/h3-11H,1-2H3,(H4,23,24,27,28)
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 0.260n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351176
PNG
(CHEMBL1818126)
Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccnc1
Show InChI InChI=1S/C21H19N5O/c1-2-27-19-8-6-13(15-4-3-9-24-12-15)10-17(19)14-5-7-16-18(11-14)25-21(23)26-20(16)22/h3-12H,2H2,1H3,(H4,22,23,25,26)
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 0.300n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448750
PNG
(CHEMBL3127915)
Show SMILES COc1ccc(cc1)-c1nc2cc(C)c(C)cc2n1-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C24H22N6O/c1-13-10-20-21(11-14(13)2)30(23(27-20)15-4-7-17(31-3)8-5-15)16-6-9-18-19(12-16)28-24(26)29-22(18)25/h4-12H,1-3H3,(H4,25,26,28,29)
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 0.340n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351187
PNG
(CHEMBL1818114)
Show SMILES COc1ccc(cc1OC)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H18N4O2/c1-9-6-12-13(20-17(19)21-16(12)18)8-11(9)10-4-5-14(22-2)15(7-10)23-3/h4-8H,1-3H3,(H4,18,19,20,21)
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 0.350n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448737
PNG
(CHEMBL3127910)
Show SMILES COc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC
Show InChI InChI=1S/C22H19N7O2/c1-30-18-10-16-17(11-19(18)31-2)29(21(26-16)14-5-3-4-8-25-14)12-6-7-13-15(9-12)27-22(24)28-20(13)23/h3-11H,1-2H3,(H4,23,24,27,28)
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 0.360n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351178
PNG
(CHEMBL1818122)
Show SMILES CCOc1ccc(Cl)cc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H17ClN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)
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 0.380n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351180
PNG
(CHEMBL1818120 | US8835445, 7)
Show SMILES CC(=O)c1cccc(c1)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21)
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 0.480n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448748
PNG
(CHEMBL3127917 | US8835445, 19)
Show SMILES Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H23N7O/c1-12-9-17-18(10-13(12)2)28(21(25-17)27-5-7-29-8-6-27)14-3-4-15-16(11-14)24-20(23)26-19(15)22/h3-4,9-11H,5-8H2,1-2H3,(H4,22,23,24,26)
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 0.600n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351177
PNG
(CHEMBL1818125)
Show SMILES CCOc1ccc2[nH]ccc2c1-c1cc2nc(N)nc(N)c2cc1C |(1.91,-3.46,;.57,-2.69,;-.76,-3.47,;-2.09,-2.7,;-3.42,-3.47,;-4.76,-2.7,;-4.76,-1.16,;-5.91,-.13,;-5.29,1.28,;-3.76,1.12,;-3.43,-.38,;-2.09,-1.16,;-.76,-.39,;.57,-1.17,;1.9,-.39,;3.24,-1.15,;4.57,-.38,;5.91,-1.14,;4.56,1.17,;3.23,1.93,;3.22,3.47,;1.9,1.16,;.57,1.92,;-.76,1.15,;-2.1,1.92,)|
Show InChI InChI=1S/C19H19N5O/c1-3-25-16-5-4-14-11(6-7-22-14)17(16)12-9-15-13(8-10(12)2)18(20)24-19(21)23-15/h4-9,22H,3H2,1-2H3,(H4,20,21,23,24)
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 0.610n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351186
PNG
(CHEMBL1818115)
Show SMILES COc1ccc(OC)c(c1)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H18N4O2/c1-9-6-13-14(20-17(19)21-16(13)18)8-11(9)12-7-10(22-2)4-5-15(12)23-3/h4-8H,1-3H3,(H4,18,19,20,21)
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 0.660n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
OXA23 carbapenemase


(Acinetobacter baumannii)		BDBM50541448
PNG
(CHEMBL4633785)
Show SMILES [H][C@@]12C[C@]1([H])c1ccc(F)c(C(O)=O)c1OB2O |r|
Show InChI InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
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 0.740n/an/an/an/an/an/an/an/a



Qpex Biopharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii OXA-23 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 ...

J Med Chem 63: 7491-7507 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01976
BindingDB Entry DOI: 10.7270/Q2377D7Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351196
PNG
(CHEMBL1818124)
Show SMILES CCOc1ccc(Br)cc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)
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 0.760n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351185
PNG
(CHEMBL1818116)
Show SMILES Cc1ccccc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C16H16N4/c1-9-5-3-4-6-11(9)12-8-14-13(7-10(12)2)15(17)20-16(18)19-14/h3-8H,1-2H3,(H4,17,18,19,20)
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 0.770n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351195
PNG
(CHEMBL1818123)
Show SMILES CCOc1ccc(C)cc1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C18H20N4O/c1-4-23-16-6-5-10(2)7-13(16)12-9-15-14(8-11(12)3)17(19)22-18(20)21-15/h5-9H,4H2,1-3H3,(H4,19,20,21,22)
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 0.850n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351190
PNG
(CHEMBL1818110 | US8835445, 5)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1ccc(N)cc1
Show InChI InChI=1S/C15H15N5/c1-8-6-12-13(19-15(18)20-14(12)17)7-11(8)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3,(H4,17,18,19,20)
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 0.890n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448755
PNG
(CHEMBL3128027)
Show SMILES Cc1cc2nc(-c3cncn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H20N8/c1-11-6-16-17(7-12(11)2)29(20(25-16)18-9-24-10-28(18)3)13-4-5-14-15(8-13)26-21(23)27-19(14)22/h4-10H,1-3H3,(H4,22,23,26,27)
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 1.10n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351189
PNG
(CHEMBL1818112)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H16N4O2S/c1-9-7-13-14(19-16(18)20-15(13)17)8-12(9)10-3-5-11(6-4-10)23(2,21)22/h3-8H,1-2H3,(H4,17,18,19,20)
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 1.20n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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 1.20n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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 1.24n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351193
PNG
(CHEMBL1818108)
Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1
Show InChI InChI=1S/C15H14N4/c1-9-7-12-13(18-15(17)19-14(12)16)8-11(9)10-5-3-2-4-6-10/h2-8H,1H3,(H4,16,17,18,19)
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 1.60n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50448762
PNG
(CHEMBL3128020)
Show SMILES Cc1cc2ncn(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C17H16N6/c1-9-5-14-15(6-10(9)2)23(8-20-14)11-3-4-12-13(7-11)21-17(19)22-16(12)18/h3-8H,1-2H3,(H4,18,19,21,22)
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 1.70n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...

J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Carbapenem-hydrolyzing beta-lactamase KPC


()		BDBM50541448
PNG
(CHEMBL4633785)
Show SMILES [H][C@@]12C[C@]1([H])c1ccc(F)c(C(O)=O)c1OB2O |r|
Show InChI InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



Qpex Biopharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli KPC-2 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition and measured e...

J Med Chem 63: 7491-7507 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01976
BindingDB Entry DOI: 10.7270/Q2377D7Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351188
PNG
(CHEMBL1818113 | US8835445, 1)
Show SMILES COc1ccccc1-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C15H14N4O/c1-20-13-5-3-2-4-10(13)9-6-7-11-12(8-9)18-15(17)19-14(11)16/h2-8H,1H3,(H4,16,17,18,19)
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 2.70n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351191
PNG
(CHEMBL1818109 | US8835445, 4)
Show SMILES Nc1ccc(cc1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C14H13N5/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)18-14(17)19-13(11)16/h1-7H,15H2,(H4,16,17,18,19)
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 2.70n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...

Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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