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Compile Data Set for Download or QSAR

Found 1255 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase'   
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-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0110 -62.5 0.570n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.200 -55.4 80n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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0.300 -54.4 37n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090075
PNG
(1-(4-Bromo-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1
Show InChI InChI=1S/C11H14BrN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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1.10n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090069
PNG
(1-(3,4-Dichloro-phenyl)-6,6-dimethyl-1,6-dihydro-[...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H13Cl2N5/c1-11(2)17-9(14)16-10(15)18(11)6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H4,14,15,16,17)
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1.10n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320792
PNG
(CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...)
Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
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1.30n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090062
PNG
(1-(3,4-Dichloro-phenyl)-6-methyl-1,6-dihydro-[1,3,...)
Show SMILES CC1N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C10H11Cl2N5/c1-5-15-9(13)16-10(14)17(5)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H4,13,14,15,16)
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1.40n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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1.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320793
PNG
(CHEMBL1165305 | Methyl5-(5-[(2,4-diamino-6-quinazo...)
Show SMILES COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
Show InChI InChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
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1.60n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090056
PNG
(1-(3,4-Dichloro-phenyl)-6-phenyl-1,6-dihydro-[1,3,...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C15H13Cl2N5/c16-11-7-6-10(8-12(11)17)22-13(9-4-2-1-3-5-9)20-14(18)21-15(22)19/h1-8,13H,(H4,18,19,20,21)
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1.60n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320791
PNG
(6-[(3,4-Dimethoxyanilino)methyl]-2,4-quinazolinedi...)
Show SMILES COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
Show InChI InChI=1S/C17H19N5O2/c1-23-14-6-4-11(8-15(14)24-2)20-9-10-3-5-13-12(7-10)16(18)22-17(19)21-13/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22)
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1.60n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090051
PNG
(6,6-Dimethyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine...)
Show SMILES Cc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C12H17N5/c1-8-4-6-9(7-5-8)17-11(14)15-10(13)16-12(17,2)3/h4-7H,1-3H3,(H4,13,14,15,16)
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1.80n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090049
PNG
(1-(4-Bromo-phenyl)-6-propyl-1,6-dihydro-[1,3,5]tri...)
Show SMILES CCCC1N=C(N)N=C(N)N1c1ccc(Br)cc1
Show InChI InChI=1S/C12H16BrN5/c1-2-3-10-16-11(14)17-12(15)18(10)9-6-4-8(13)5-7-9/h4-7,10H,2-3H2,1H3,(H4,14,15,16,17)
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2.60n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090060
PNG
(1-(4-Bromo-phenyl)-6-phenyl-1,6-dihydro-[1,3,5]tri...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Br)cc1)c1ccccc1
Show InChI InChI=1S/C15H14BrN5/c16-11-6-8-12(9-7-11)21-13(10-4-2-1-3-5-10)19-14(17)20-15(21)18/h1-9,13H,(H4,17,18,19,20)
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2.90n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320794
PNG
(CHEMBL1165306 | Methyl4-[(5-[(2,4-diamino-6-quinaz...)
Show SMILES COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1
Show InChI InChI=1S/C25H25N5O4/c1-32-21-10-8-18(12-22(21)34-14-15-3-6-17(7-4-15)24(31)33-2)28-13-16-5-9-20-19(11-16)23(26)30-25(27)29-20/h3-12,28H,13-14H2,1-2H3,(H4,26,27,29,30)
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3.30n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320790
PNG
(4-(5-[(2,4-diamino-6-quinazolinyl)methyl]amino-2-m...)
Show SMILES COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(O)=O
Show InChI InChI=1S/C20H23N5O4/c1-28-16-7-5-13(10-17(16)29-8-2-3-18(26)27)23-11-12-4-6-15-14(9-12)19(21)25-20(22)24-15/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,26,27)(H4,21,22,24,25)
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3.60n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090064
PNG
(1-(4-Chloro-phenyl)-6-ethyl-1,6-dihydro-[1,3,5]tri...)
Show SMILES CCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-2-9-15-10(13)16-11(14)17(9)8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H4,13,14,15,16)
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3.60n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090054
PNG
(1-(3-Chloro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-4-7(12)6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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3.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090048
PNG
(6-Butyl-1-(4-chloro-phenyl)-1,6-dihydro-[1,3,5]tri...)
Show SMILES CCCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClN5/c1-2-3-4-11-17-12(15)18-13(16)19(11)10-7-5-9(14)6-8-10/h5-8,11H,2-4H2,1H3,(H4,15,16,17,18)
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3.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090076
PNG
(1-(4-Chloro-phenyl)-6-methyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C10H12ClN5/c1-6-14-9(12)15-10(13)16(6)8-4-2-7(11)3-5-8/h2-6H,1H3,(H4,12,13,14,15)
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4.10n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090070
PNG
(1-(4-Chloro-phenyl)-6-phenyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C15H14ClN5/c16-11-6-8-12(9-7-11)21-13(10-4-2-1-3-5-10)19-14(17)20-15(21)18/h1-9,13H,(H4,17,18,19,20)
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4.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090047
PNG
(1-(4-Chloro-phenyl)-6-propyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C12H16ClN5/c1-2-3-10-16-11(14)17-12(15)18(10)9-6-4-8(13)5-7-9/h4-7,10H,2-3H2,1H3,(H4,14,15,16,17)
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4.60n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090050
PNG
(1-(4-Fluoro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1
Show InChI InChI=1S/C11H14FN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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4.60n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320791
PNG
(6-[(3,4-Dimethoxyanilino)methyl]-2,4-quinazolinedi...)
Show SMILES COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
Show InChI InChI=1S/C17H19N5O2/c1-23-14-6-4-11(8-15(14)24-2)20-9-10-3-5-13-12(7-10)16(18)22-17(19)21-13/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22)
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4.75n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burk plot


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320792
PNG
(CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...)
Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
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5.68n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burk plot


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090061
PNG
(1-(4-Bromo-phenyl)-6-ethyl-1,6-dihydro-[1,3,5]tria...)
Show SMILES CCC1N=C(N)N=C(N)N1c1ccc(Br)cc1
Show InChI InChI=1S/C11H14BrN5/c1-2-9-15-10(13)16-11(14)17(9)8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H4,13,14,15,16)
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5.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090066
PNG
(1-(4-Bromo-phenyl)-6-methyl-1,6-dihydro-[1,3,5]tri...)
Show SMILES CC1N=C(N)N=C(N)N1c1ccc(Br)cc1
Show InChI InChI=1S/C10H12BrN5/c1-6-14-9(12)15-10(13)16(6)8-4-2-7(11)3-5-8/h2-6H,1H3,(H4,12,13,14,15)
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5.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090052
PNG
(6-Ethyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4-...)
Show SMILES CCC1N=C(N)N=C(N)N1c1ccc(C)cc1
Show InChI InChI=1S/C12H17N5/c1-3-10-15-11(13)16-12(14)17(10)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H4,13,14,15,16)
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5.90n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
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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6.60n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090068
PNG
(6-Phenyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4...)
Show SMILES Cc1ccc(cc1)N1C(N=C(N)N=C1N)c1ccccc1
Show InChI InChI=1S/C16H17N5/c1-11-7-9-13(10-8-11)21-14(12-5-3-2-4-6-12)19-15(17)20-16(21)18/h2-10,14H,1H3,(H4,17,18,19,20)
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7.70n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090071
PNG
(1-(3-Chloro-phenyl)-6-methyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES CC1N=C(N)N=C(N)N1c1cccc(Cl)c1
Show InChI InChI=1S/C10H12ClN5/c1-6-14-9(12)15-10(13)16(6)8-4-2-3-7(11)5-8/h2-6H,1H3,(H4,12,13,14,15)
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10.2n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090063
PNG
(1-(3-Chloro-phenyl)-6-phenyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C15H14ClN5/c16-11-7-4-8-12(9-11)21-13(10-5-2-1-3-6-10)19-14(17)20-15(21)18/h1-9,13H,(H4,17,18,19,20)
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11.7n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090058
PNG
(6-Propyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4...)
Show SMILES CCCC1N=C(N)N=C(N)N1c1ccc(C)cc1
Show InChI InChI=1S/C13H19N5/c1-3-4-11-16-12(14)17-13(15)18(11)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3,(H4,14,15,16,17)
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13.7n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090067
PNG
(6,6-Dimethyl-1-phenyl-1,6-dihydro-[1,3,5]triazine-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccccc1
Show InChI InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15)
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20n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090055
PNG
(6-Methyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-2,4...)
Show SMILES CC1N=C(N)N=C(N)N1c1ccc(C)cc1
Show InChI InChI=1S/C11H15N5/c1-7-3-5-9(6-4-7)16-8(2)14-10(12)15-11(16)13/h3-6,8H,1-2H3,(H4,12,13,14,15)
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23n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090072
PNG
(1-(4-Chloro-phenyl)-1,6-dihydro-[1,3,5]triazine-2,...)
Show SMILES NC1=NCN(C(N)=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C9H10ClN5/c10-6-1-3-7(4-2-6)15-5-13-8(11)14-9(15)12/h1-4H,5H2,(H4,11,12,13,14)
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24.4n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Trypanosoma cruzi)
BDBM50320789
PNG
(CHEMBL1164234 | methyl5-{5-[[(2,4-diamino-6-quinaz...)
Show SMILES CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
Show InChI InChI=1S/C25H33N5O4/c1-4-12-30(16-17-8-10-20-19(14-17)24(26)29-25(27)28-20)18-9-11-21(32-2)22(15-18)34-13-6-5-7-23(31)33-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H4,26,27,28,29)
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24.9n/an/an/an/an/an/an/an/a



University of Alabama

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay


Bioorg Med Chem 18: 4056-66 (2010)


Article DOI: 10.1016/j.bmc.2010.04.020
BindingDB Entry DOI: 10.7270/Q26110GG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090053
PNG
(1-(4-Bromo-phenyl)-6-isopropyl-1,6-dihydro-[1,3,5]...)
Show SMILES CC(C)C1N=C(N)N=C(N)N1c1ccc(Br)cc1
Show InChI InChI=1S/C12H16BrN5/c1-7(2)10-16-11(14)17-12(15)18(10)9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H4,14,15,16,17)
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30n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090065
PNG
(1-(4-Chloro-phenyl)-6-isopropyl-1,6-dihydro-[1,3,5...)
Show SMILES CC(C)C1N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C12H16ClN5/c1-7(2)10-16-11(14)17-12(15)18(10)9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H4,14,15,16,17)
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60.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090059
PNG
(6-Isopropyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine-...)
Show SMILES CC(C)C1N=C(N)N=C(N)N1c1ccc(C)cc1
Show InChI InChI=1S/C13H19N5/c1-8(2)11-16-12(14)17-13(15)18(11)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H4,14,15,16,17)
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167n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090073
PNG
(1-(4-Fluoro-phenyl)-1,6-dihydro-[1,3,5]triazine-2,...)
Show SMILES NC1=NCN(C(N)=N1)c1ccc(F)cc1
Show InChI InChI=1S/C9H10FN5/c10-6-1-3-7(4-2-6)15-5-13-8(11)14-9(15)12/h1-4H,5H2,(H4,11,12,13,14)
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270n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090057
PNG
(1-Phenyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine |...)
Show SMILES NC1=NCN(C(N)=N1)c1ccccc1
Show InChI InChI=1S/C9H11N5/c10-8-12-6-14(9(11)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H4,10,11,12,13)
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329n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum)
BDBM50090074
PNG
(6-tert-Butyl-1-(4-chloro-phenyl)-1,6-dihydro-[1,3,...)
Show SMILES CC(C)(C)C1N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClN5/c1-13(2,3)10-17-11(15)18-12(16)19(10)9-6-4-8(14)5-7-9/h4-7,10H,1-3H3,(H4,15,16,17,18)
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3.84E+3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum


J Med Chem 43: 2738-44 (2000)


Article DOI: 10.1021/jm0009181
BindingDB Entry DOI: 10.7270/Q2P55MRR
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50016325
PNG
(2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmeth...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-13-7-10(9-24-17(13)27-20(22)26-16)8-23-12-3-1-11(2-4-12)18(30)25-14(19(31)32)5-6-15(28)29/h1-4,7,9,14,23H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)
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n/an/a 0.00210n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition against Toxoplasma gondii Dihydrofolate reductase


J Med Chem 36: 4161-71 (1994)


Article DOI: 10.1021/jm00078a004
BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18229
PNG
(5-[3-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-...)
Show SMILES COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCC(O)=O
Show InChI InChI=1S/C21H21N5O3/c1-12-15(11-24-20-18(12)19(22)25-21(23)26-20)10-14-9-13(7-8-16(14)29-2)5-3-4-6-17(27)28/h7-9,11H,4,6,10H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a 0.460n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Dihydrofolate reductase was assayed with no inhibitor and with a series of concentrations of inhibitors to allow for a range of inhibition from 10 to...


J Med Chem 48: 4420-31 (2005)


Article DOI: 10.1021/jm0581718
BindingDB Entry DOI: 10.7270/Q2W0946F
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.580n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 36: 3437-43 (1993)


Article DOI: 10.1021/jm00074a026
BindingDB Entry DOI: 10.7270/Q2TH8KR5
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.580n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50049611
PNG
(6-[(Methyl-phenyl-amino)-methyl]-pyrido[3,2-d]pyri...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1
Show InChI InChI=1S/C15H16N6/c1-21(11-5-3-2-4-6-11)9-10-7-8-12-13(18-10)14(16)20-15(17)19-12/h2-8H,9H2,1H3,(H4,16,17,19,20)
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n/an/a 0.840n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.850n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase


J Med Chem 40: 1930-6 (1997)


Article DOI: 10.1021/jm960693n
BindingDB Entry DOI: 10.7270/Q2H41QHF
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.850n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (tg)


J Med Chem 40: 470-8 (1997)


Article DOI: 10.1021/jm9606913
BindingDB Entry DOI: 10.7270/Q26W9968
More data for this
Ligand-Target Pair
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