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PubMed code 21831637

Compile data set for download or QSAR
Found 52 hits of Enzyme Inhibition Constant Data   
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)		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)		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)		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)		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)		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)		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)		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)		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)		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)		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)
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)		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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 1.24n/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)		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)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351183
PNG
(CHEMBL1818118)
Show SMILES CCOc1ccccc1-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C16H16N4O/c1-2-21-14-6-4-3-5-11(14)10-7-8-12-13(9-10)19-16(18)20-15(12)17/h3-9H,2H2,1H3,(H4,17,18,19,20)
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 3.10n/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)		BDBM50351181
PNG
(CHEMBL1818119 | US8835445, 6)
Show SMILES CC(=O)c1cccc(c1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C16H14N4O/c1-9(21)10-3-2-4-11(7-10)12-5-6-13-14(8-12)19-16(18)20-15(13)17/h2-8H,1H3,(H4,17,18,19,20)
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 4.40n/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


(Homo sapiens (Human))		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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 4.5n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351194
PNG
(CHEMBL1818111)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C15H14N4O2S/c1-22(20,21)11-5-2-9(3-6-11)10-4-7-12-13(8-10)18-15(17)19-14(12)16/h2-8H,1H3,(H4,16,17,18,19)
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 5n/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


(Homo sapiens (Human))		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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 5.80n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50351192
PNG
(CHEMBL1818107)
Show SMILES Nc1nc(N)c2ccc(cc2n1)-c1ccccc1
Show InChI InChI=1S/C14H12N4/c15-13-11-7-6-10(9-4-2-1-3-5-9)8-12(11)17-14(16)18-13/h1-8H,(H4,15,16,17,18)
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 9.10n/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


(Homo sapiens (Human))		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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 10.1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 11.1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 11.1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 12n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 12.2n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 20.9n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 22.2n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 26.3n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 27.5n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 34n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 41.1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 44.1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50351183
PNG
(CHEMBL1818118)
Show SMILES CCOc1ccccc1-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C16H16N4O/c1-2-21-14-6-4-3-5-11(14)10-7-8-12-13(9-10)19-16(18)20-15(12)17/h3-9H,2H2,1H3,(H4,17,18,19,20)
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 85n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 95.6n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 129n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 138n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 245n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50351194
PNG
(CHEMBL1818111)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C15H14N4O2S/c1-22(20,21)11-5-2-9(3-6-11)10-4-7-12-13(8-10)18-15(17)19-14(12)16/h2-8H,1H3,(H4,16,17,18,19)
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 253n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50351181
PNG
(CHEMBL1818119 | US8835445, 6)
Show SMILES CC(=O)c1cccc(c1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C16H14N4O/c1-9(21)10-3-2-4-11(7-10)12-5-6-13-14(8-12)19-16(18)20-15(13)17/h2-8H,1H3,(H4,17,18,19,20)
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 323n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 702n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50351192
PNG
(CHEMBL1818107)
Show SMILES Nc1nc(N)c2ccc(cc2n1)-c1ccccc1
Show InChI InChI=1S/C14H12N4/c15-13-11-7-6-10(9-4-2-1-3-5-9)8-12(11)17-14(16)18-13/h1-8H,(H4,15,16,17,18)
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 743n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 775n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 1.14E+3n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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
Dihydrofolate reductase


(Homo sapiens (Human))		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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 1.91E+4n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spect...

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)
* indicates data uncertainty>20%