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Compile Data Set for Download or QSAR

Found 4168 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate Reductase (DHFR)'   
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 (DHFR)


(Escherichia coli)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



GPC Biotech Incorporated



Assay Description
CAII assays were performed at CEREP (paris). All other kinase assays were performed at Upstate (Dundee, UK).


Chem Biol 13: 711-22 (2006)


Article DOI: 10.1016/j.chembiol.2006.05.008
BindingDB Entry DOI: 10.7270/Q2WM1BT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 22n/a 12.5n/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CV4G0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 22n/a 13.3n/an/an/an/a



Duquesne University



Assay Description
Enzymatic activities were determined by monitoring the oxidation of NADPH at 340 nm using a 96-well microtiter plate reading spectrophotometer.


J Med Chem 50: 3046-3053 (2007)


Article DOI: 10.1021/jm070165j
BindingDB Entry DOI: 10.7270/Q2R78CH5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18246
PNG
((2S)-2-{[4-({2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]...)
Show SMILES CCc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C20H22N6O5S/c1-2-11-14-15(21)24-20(22)26-16(14)25-18(11)32-10-5-3-9(4-6-10)17(29)23-12(19(30)31)7-8-13(27)28/h3-6,12H,2,7-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H5,21,22,24,25,26)/t12-/m0/s1
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n/an/a 66n/a 68n/an/an/an/a



Duquesne University



Assay Description
Enzymatic activities were determined by monitoring the oxidation of NADPH at 340 nm using a 96-well microtiter plate reading spectrophotometer.


J Med Chem 50: 3046-3053 (2007)


Article DOI: 10.1021/jm070165j
BindingDB Entry DOI: 10.7270/Q2R78CH5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18245
PNG
((2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H20N6O5S/c1-8-13-14(20)23-19(21)25-15(13)24-17(8)31-10-4-2-9(3-5-10)16(28)22-11(18(29)30)6-7-12(26)27/h2-5,11H,6-7H2,1H3,(H,22,28)(H,26,27)(H,29,30)(H5,20,21,23,24,25)/t11-/m0/s1
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n/an/a 210n/a 190n/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CV4G0Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18245
PNG
((2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H20N6O5S/c1-8-13-14(20)23-19(21)25-15(13)24-17(8)31-10-4-2-9(3-5-10)16(28)22-11(18(29)30)6-7-12(26)27/h2-5,11H,6-7H2,1H3,(H,22,28)(H,26,27)(H,29,30)(H5,20,21,23,24,25)/t11-/m0/s1
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n/an/a 210n/a 190n/an/an/an/a



Duquesne University



Assay Description
Enzymatic activities were determined by monitoring the oxidation of NADPH at 340 nm using a 96-well microtiter plate reading spectrophotometer.


J Med Chem 50: 3046-3053 (2007)


Article DOI: 10.1021/jm070165j
BindingDB Entry DOI: 10.7270/Q2R78CH5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18794
PNG
((2S)-2-{[4-({2-amino-5-methyl-4-oxo-3H,4H,7H-pyrro...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(23-19(20)24-16(13)28)22-17(8)31-10-4-2-9(3-5-10)15(27)21-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,21,27)(H,25,26)(H,29,30)(H4,20,22,23,24,28)/t11-/m0/s1
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n/an/a>2.40E+5n/a>2.00E+4n/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CV4G0Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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0.0000140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111552
PNG
(CHEMBL297558 | N-(4-Carboxy-4-{4-[2-(6,8-diamino-n...)
Show SMILES Nc1cc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C32H32N4O6/c33-23-17-22-14-11-20(16-26(22)27(34)18-23)8-7-19-9-12-21(13-10-19)29(37)36-28(32(41)42)6-3-15-35-30(38)24-4-1-2-5-25(24)31(39)40/h1-2,4-5,9-14,16-18,28H,3,6-8,15,33-34H2,(H,35,38)(H,36,37)(H,39,40)(H,41,42)
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0.000210n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111550
PNG
(CHEMBL296545 | N-(4-Carboxy-4-{4-[(6,8-diamino-qui...)
Show SMILES Nc1cc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C29H29N7O6/c30-17-12-22(31)25-24(13-17)34-15-19(35-25)14-33-18-9-7-16(8-10-18)26(37)36-23(29(41)42)6-3-11-32-27(38)20-4-1-2-5-21(20)28(39)40/h1-2,4-5,7-10,12-13,15,23,33H,3,6,11,14,30-31H2,(H,32,38)(H,36,37)(H,39,40)(H,41,42)
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0.000330n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.000340n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059955
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)
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0.000350n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111549
PNG
(CHEMBL47689 | N-(4-Carboxy-4-{4-[2-(6,8-diamino-qu...)
Show SMILES Nc1cc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C30H30N6O6/c31-19-14-23(32)26-25(15-19)34-16-20(35-26)12-9-17-7-10-18(11-8-17)27(37)36-24(30(41)42)6-3-13-33-28(38)21-4-1-2-5-22(21)29(39)40/h1-2,4-5,7-8,10-11,14-16,24H,3,6,9,12-13,31-32H2,(H,33,38)(H,36,37)(H,39,40)(H,41,42)
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0.000350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059948
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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0.000400n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111548
PNG
(CHEMBL47919 | N-(4-Carboxy-4-{4-[1-(6,8-diamino-qu...)
Show SMILES Nc1cc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C33H32N6O6/c1-2-6-21(15-23-18-37-28-17-22(34)16-26(35)29(28)38-23)19-10-12-20(13-11-19)30(40)39-27(33(44)45)9-5-14-36-31(41)24-7-3-4-8-25(24)32(42)43/h1,3-4,7-8,10-13,16-18,21,27H,5-6,9,14-15,34-35H2,(H,36,41)(H,39,40)(H,42,43)(H,44,45)
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0.000600n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111551
PNG
(CHEMBL295859 | N-(4-Carboxy-4-{4-[1-(6,8-diamino-q...)
Show SMILES CCC(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)c1ccccc1C(O)=O)C(O)=O
Show InChI InChI=1S/C32H34N6O6/c1-2-18(14-22-17-36-27-16-21(33)15-25(34)28(27)37-22)19-9-11-20(12-10-19)29(39)38-26(32(43)44)8-5-13-35-30(40)23-6-3-4-7-24(23)31(41)42/h3-4,6-7,9-12,15-18,26H,2,5,8,13-14,33-34H2,1H3,(H,35,40)(H,38,39)(H,41,42)(H,43,44)
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0.000620n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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0.000890n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00120n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Wild-type human DHFR


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00180n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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 (DHFR)


(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.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(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.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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 (DHFR)


(Staphylococcus aureus)
BDBM131853
PNG
(US8835445, 36)
Show SMILES Cc1ccc2n(c(nc2c1)-c1cccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H16N6S/c1-11-4-7-16-15(9-11)23-19(17-3-2-8-27-17)26(16)12-5-6-13-14(10-12)24-20(22)25-18(13)21/h2-10H,1H3,(H4,21,22,24,25)
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0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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 (DHFR)


(Candida albicans)
BDBM50049912
PNG
(7-(1,1-Dimethyl-propyl)-8-methyl-7H-pyrrolo[3,2-f]...)
Show SMILES CCC(C)(C)n1c(C)cc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C16H21N5/c1-5-16(3,4)21-9(2)8-10-12(21)7-6-11-13(10)14(17)20-15(18)19-11/h6-8H,5H2,1-4H3,(H4,17,18,19,20)
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0.00710n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase enzyme from Candida albicans


J Med Chem 39: 892-903 (1996)


Article DOI: 10.1021/jm9505122
BindingDB Entry DOI: 10.7270/Q2XD10RC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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0.00900n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448743
PNG
(CHEMBL3128015)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
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


(Homo sapiens (human))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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0.0100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
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.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131845
PNG
(US8835445, 23)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1Cl
Show InChI InChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27)
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0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448740
PNG
(CHEMBL3128018)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
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 (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
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 (DHFR)


(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.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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


(Rattus norvegicus (rat))
BDBM50059957
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
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0.0140n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
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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0.0160n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448741
PNG
(CHEMBL3128017)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC
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 (DHFR)


(Staphylococcus aureus)
BDBM131846
PNG
(US8835445, 24)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27)
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0.0190n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(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 (DHFR)


(Staphylococcus aureus)
BDBM131850
PNG
(US8835445, 32)
Show SMILES COC(=O)c1ccc2n(c(nc2c1)-c1nccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26)
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0.0210n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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 (DHFR)


(Staphylococcus aureus)
BDBM50448738
PNG
(CHEMBL3127909)
Show SMILES COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
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 (DHFR)


(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, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(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


(Homo sapiens (human))
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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0.0250n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dihydrofolate reductase enzyme


J Med Chem 39: 892-903 (1996)


Article DOI: 10.1021/jm9505122
BindingDB Entry DOI: 10.7270/Q2XD10RC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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