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Compile Data Set for Download or QSAR

Found 100 hits Enz. Inhib. hit(s) with all data for entry = 50039084   
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


(Mycobacterium avium)
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 1.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 9.73n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
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 |r|
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/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 42n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
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 |r|
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 170n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
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 |r|
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/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50030819
PNG
((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...)
Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1
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n/an/a 220n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50030820
PNG
((S)-2-(4-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)me...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)/t12-/m0/s1
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n/an/a 220n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50091145
PNG
((S)-2-(4-(((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)m...)
Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1
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n/an/a 220n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
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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n/an/a 300n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 380n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 460n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Thymidylate synthase


(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 |r|
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 540n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 900n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
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 |r|
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 1.80E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 2.20E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 2.30E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
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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n/an/a 2.80E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 2.80E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 4.00E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 5.40E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 6.60E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310330
PNG
(2,4-Diamino-5-methyl-6-(1-naphthylthio)furo[2,3-d]...)
Show SMILES Cc1c(Sc2cccc3ccccc23)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C17H14N4OS/c1-9-13-14(18)20-17(19)21-15(13)22-16(9)23-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H4,18,19,20,21)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 9.50E+3n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310329
PNG
(2,4-Diamino-5-methyl-6-(2-naphthylthio)furo[2,3-d]...)
Show SMILES Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C17H14N4OS/c1-9-13-14(18)20-17(19)21-15(13)22-16(9)23-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H4,18,19,20,21)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310329
PNG
(2,4-Diamino-5-methyl-6-(2-naphthylthio)furo[2,3-d]...)
Show SMILES Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C17H14N4OS/c1-9-13-14(18)20-17(19)21-15(13)22-16(9)23-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H4,18,19,20,21)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50310329
PNG
(2,4-Diamino-5-methyl-6-(2-naphthylthio)furo[2,3-d]...)
Show SMILES Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C17H14N4OS/c1-9-13-14(18)20-17(19)21-15(13)22-16(9)23-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H4,18,19,20,21)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
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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n/an/a 1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50310327
PNG
(2,4-Diamino-5-methyl-6-(2',6'-dichlorophenylsulfan...)
Show SMILES Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C13H10Cl2N4OS/c1-5-8-10(16)18-13(17)19-11(8)20-12(5)21-9-6(14)3-2-4-7(9)15/h2-4H,1H3,(H4,16,17,18,19)
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n/an/a 1.44E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310331
PNG
(2,4-Diamino-5-methyl-6-(2'-isopropyl-6'-methylphen...)
Show SMILES CC(C)c1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C17H20N4OS/c1-8(2)11-7-5-6-9(3)13(11)23-16-10(4)12-14(18)20-17(19)21-15(12)22-16/h5-8H,1-4H3,(H4,18,19,20,21)
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n/an/a 1.62E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50310332
PNG
(2,4-Diamino-5-methyl-6-(3',4'-dimethoxyphenylsulfa...)
Show SMILES COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O3S/c1-7-11-12(16)18-15(17)19-13(11)22-14(7)23-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 1.63E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310328
PNG
(2,4-Diamino-5-methyl-6-(2',6'-dimethylphenylsulfan...)
Show SMILES Cc1c(Sc2c(C)cccc2C)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H16N4OS/c1-7-5-4-6-8(2)11(7)21-14-9(3)10-12(16)18-15(17)19-13(10)20-14/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 1.97E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310328
PNG
(2,4-Diamino-5-methyl-6-(2',6'-dimethylphenylsulfan...)
Show SMILES Cc1c(Sc2c(C)cccc2C)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H16N4OS/c1-7-5-4-6-8(2)11(7)21-14-9(3)10-12(16)18-15(17)19-13(10)20-14/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310334
PNG
(2,4-Diamino-5-methyl-6-(2'-methoxyphenylsulfanyl)-...)
Show SMILES COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4O2S/c1-7-10-11(15)17-14(16)18-12(10)20-13(7)21-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 2.03E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 2.05E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 2.10E+4n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50310331
PNG
(2,4-Diamino-5-methyl-6-(2'-isopropyl-6'-methylphen...)
Show SMILES CC(C)c1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C17H20N4OS/c1-8(2)11-7-5-6-9(3)13(11)23-16-10(4)12-14(18)20-17(19)21-15(12)22-16/h5-8H,1-4H3,(H4,18,19,20,21)
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n/an/a 2.34E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50310334
PNG
(2,4-Diamino-5-methyl-6-(2'-methoxyphenylsulfanyl)-...)
Show SMILES COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4O2S/c1-7-10-11(15)17-14(16)18-12(10)20-13(7)21-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 2.39E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310337
PNG
(2,4-Diamino-5-methyl-6-(2',5'-dimethoxyphenylsulfa...)
Show SMILES COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C15H16N4O3S/c1-7-11-12(16)18-15(17)19-13(11)22-14(7)23-10-6-8(20-2)4-5-9(10)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50310331
PNG
(2,4-Diamino-5-methyl-6-(2'-isopropyl-6'-methylphen...)
Show SMILES CC(C)c1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C17H20N4OS/c1-8(2)11-7-5-6-9(3)13(11)23-16-10(4)12-14(18)20-17(19)21-15(12)22-16/h5-8H,1-4H3,(H4,18,19,20,21)
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n/an/a 2.43E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50310333
PNG
(2,4-Diamino-5-methyl-6-(3'-methoxyphenylsulfanyl)-...)
Show SMILES COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C14H14N4O2S/c1-7-10-11(15)17-14(16)18-12(10)20-13(7)21-9-5-3-4-8(6-9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 2.52E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50310336
PNG
(2,4-Diamino-5-methyl-6-(4'-methoxyphenylsulfanyl)-...)
Show SMILES COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1
Show InChI InChI=1S/C14H14N4O2S/c1-7-10-11(15)17-14(16)18-12(10)20-13(7)21-9-5-3-8(19-2)4-6-9/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 2.55E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310327
PNG
(2,4-Diamino-5-methyl-6-(2',6'-dichlorophenylsulfan...)
Show SMILES Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12
Show InChI InChI=1S/C13H10Cl2N4OS/c1-5-8-10(16)18-13(17)19-11(8)20-12(5)21-9-6(14)3-2-4-7(9)15/h2-4H,1H3,(H4,16,17,18,19)
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n/an/a 2.55E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50310338
PNG
(CHEMBL596672 | N-[4-[(2,4-Diamino-5-methyl-furo[2,...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)oc2nc(N)nc(N)c12 |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(20)23-19(21)24-16(13)30-18(8)31-10-4-2-9(3-5-10)15(27)22-11(17(28)29)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t11-/m0/s1
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n/an/a 2.70E+4n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50310333
PNG
(2,4-Diamino-5-methyl-6-(3'-methoxyphenylsulfanyl)-...)
Show SMILES COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C14H14N4O2S/c1-7-10-11(15)17-14(16)18-12(10)20-13(7)21-9-5-3-4-8(6-9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 2.84E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
Thymidylate synthase


(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 |r|
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 2.90E+4n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometry


Bioorg Med Chem 18: 953-61 (2010)


Article DOI: 10.1016/j.bmc.2009.11.029
BindingDB Entry DOI: 10.7270/Q25B03FP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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