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Found 980 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1' AND taxid = 5839   
Target
(Institution)
LigandTarget
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) Mutant KICB1


(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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0.0200 -61.1 2.30n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(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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0.190n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for plasmodium falciparum dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18790
PNG
(6-hexyl-5-phenylpyrimidine-2,4-diamine | CHEMBL416...)
Show SMILES CCCCCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110753
PNG
(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C23H28N4O5/c1-5-31-18-9-14(8-16-12-26-23(25)27-22(16)24)6-7-17(18)32-13-15-10-19(28-2)21(30-4)20(11-15)29-3/h6-7,9-12H,5,8,13H2,1-4H3,(H4,24,25,26,27)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18790
PNG
(6-hexyl-5-phenylpyrimidine-2,4-diamine | CHEMBL416...)
Show SMILES CCCCCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18778
PNG
(CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138945
PNG
(1-(3-Chloro-phenyl)-6-(4-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H18ClN5O/c22-15-5-4-6-16(13-15)27-19(25-20(23)26-21(27)24)14-9-11-18(12-10-14)28-17-7-2-1-3-8-17/h1-13,19H,(H4,23,24,25,26)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18784
PNG
(5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.300n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/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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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/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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0.300n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18778
PNG
(CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138952
PNG
(1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18790
PNG
(6-hexyl-5-phenylpyrimidine-2,4-diamine | CHEMBL416...)
Show SMILES CCCCCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110753
PNG
(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C23H28N4O5/c1-5-31-18-9-14(8-16-12-26-23(25)27-22(16)24)6-7-17(18)32-13-15-10-19(28-2)21(30-4)20(11-15)29-3/h6-7,9-12H,5,8,13H2,1-4H3,(H4,24,25,26,27)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18778
PNG
(CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18787
PNG
(5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...)
Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18779
PNG
(6-ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(C)cc1
Show InChI InChI=1S/C13H16N4/c1-3-10-11(12(14)17-13(15)16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110769
PNG
(5-(3-propoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)p...)
Show SMILES CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C24H30N4O5/c1-5-8-32-19-10-15(9-17-13-27-24(26)28-23(17)25)6-7-18(19)33-14-16-11-20(29-2)22(31-4)21(12-16)30-3/h6-7,10-13H,5,8-9,14H2,1-4H3,(H4,25,26,27,28)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18787
PNG
(5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...)
Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110755
PNG
(5-(3-butoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Show SMILES CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H32N4O5/c1-5-6-9-33-20-11-16(10-18-14-28-25(27)29-24(18)26)7-8-19(20)34-15-17-12-21(30-2)23(32-4)22(13-17)31-3/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H4,26,27,28,29)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18779
PNG
(6-ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(C)cc1
Show InChI InChI=1S/C13H16N4/c1-3-10-11(12(14)17-13(15)16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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0.400n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18779
PNG
(6-ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(C)cc1
Show InChI InChI=1S/C13H16N4/c1-3-10-11(12(14)17-13(15)16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18790
PNG
(6-hexyl-5-phenylpyrimidine-2,4-diamine | CHEMBL416...)
Show SMILES CCCCCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110769
PNG
(5-(3-propoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)p...)
Show SMILES CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C24H30N4O5/c1-5-8-32-19-10-15(9-17-13-27-24(26)28-23(17)25)6-7-18(19)33-14-16-11-20(29-2)22(31-4)21(12-16)30-3/h6-7,10-13H,5,8-9,14H2,1-4H3,(H4,25,26,27,28)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18787
PNG
(5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]py...)
Show SMILES Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138962
PNG
(1-(4-Chloro-phenyl)-6-(4-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H18ClN5O/c22-15-8-10-16(11-9-15)27-19(25-20(23)26-21(27)24)14-6-12-18(13-7-14)28-17-4-2-1-3-5-17/h1-13,19H,(H4,23,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110755
PNG
(5-(3-butoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Show SMILES CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H32N4O5/c1-5-6-9-33-20-11-16(10-18-14-28-25(27)29-24(18)26)7-8-19(20)34-15-17-12-21(30-2)23(32-4)22(13-17)31-3/h7-8,11-14H,5-6,9-10,15H2,1-4H3,(H4,26,27,28,29)
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0.400n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138951
PNG
(1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihyd...)
Show SMILES CCCOc1ccc(cc1)C1N=C(N)N=C(N)N1c1cccc(Cl)c1
Show InChI InChI=1S/C18H20ClN5O/c1-2-10-25-15-8-6-12(7-9-15)16-22-17(20)23-18(21)24(16)14-5-3-4-13(19)11-14/h3-9,11,16H,2,10H2,1H3,(H4,20,21,22,23)
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0.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18791
PNG
(5-phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine ...)
Show SMILES Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1
Show InChI InChI=1S/C19H20N4/c20-18-17(15-11-5-2-6-12-15)16(22-19(21)23-18)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H4,20,21,22,23)
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0.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(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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0.5n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
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0.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138965
PNG
(1-(4-Chloro-phenyl)-6-(3-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)
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0.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18791
PNG
(5-phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine ...)
Show SMILES Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1
Show InChI InChI=1S/C19H20N4/c20-18-17(15-11-5-2-6-12-15)16(22-19(21)23-18)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H4,20,21,22,23)
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0.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110767
PNG
(4-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)7-3-6-11-13(14(17)20-15(18)19-11)9-4-2-5-10(16)8-9/h2,4-5,8H,3,6-7H2,1H3,(H4,17,18,19,20)
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0.5n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(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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0.600n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138953
PNG
(1-(4-Chloro-phenyl)-6-hexyl-6-methyl-1,6-dihydro-[...)
Show SMILES CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClN5/c1-3-4-5-6-11-16(2)21-14(18)20-15(19)22(16)13-9-7-12(17)8-10-13/h7-10H,3-6,11H2,1-2H3,(H4,18,19,20,21)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110759
PNG
(4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110759
PNG
(4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)
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0.600n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110760
PNG
(5-(3-methoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)p...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C22H26N4O5/c1-27-17-8-13(7-15-11-25-22(24)26-21(15)23)5-6-16(17)31-12-14-9-18(28-2)20(30-4)19(10-14)29-3/h5-6,8-11H,7,12H2,1-4H3,(H4,23,24,25,26)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(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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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18782
PNG
(5-(4-tert-butylphenyl)-6-ethylpyrimidine-2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C16H22N4/c1-5-12-13(14(17)20-15(18)19-12)10-6-8-11(9-7-10)16(2,3)4/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
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0.600n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(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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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138705
PNG
(5-[3-Ethoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidi...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
Show InChI InChI=1S/C22H26N4O3/c1-2-27-20-14-16(13-17-15-25-22(24)26-21(17)23)9-10-19(20)29-12-6-11-28-18-7-4-3-5-8-18/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H4,23,24,25,26)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138946
PNG
(1-(3-Chloro-phenyl)-6-[3-(3-trifluoromethyl-phenox...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110760
PNG
(5-(3-methoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)p...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C22H26N4O5/c1-27-17-8-13(7-15-11-25-22(24)26-21(15)23)5-6-16(17)31-12-14-9-18(28-2)20(30-4)19(10-14)29-3/h5-6,8-11H,7,12H2,1-4H3,(H4,23,24,25,26)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138961
PNG
(1-(3-Chloro-phenyl)-6-[3-(3,5-dichloro-phenoxy)-ph...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110759
PNG
(4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric ac...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C15H18N4O2/c1-21-12(20)9-5-8-11-13(10-6-3-2-4-7-10)14(16)19-15(17)18-11/h2-4,6-7H,5,8-9H2,1H3,(H4,16,17,18,19)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18782
PNG
(5-(4-tert-butylphenyl)-6-ethylpyrimidine-2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C16H22N4/c1-5-12-13(14(17)20-15(18)19-12)10-6-8-11(9-7-10)16(2,3)4/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
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0.600n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110772
PNG
(5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine...)
Show SMILES Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4/c20-15-11-9-14(10-12-15)17-16(23-19(22)24-18(17)21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H4,21,22,23,24)
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0.700n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition constant against Plasmodium falciparum dihydrofolate reductase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138964
PNG
(6-(3-Benzyloxy-phenyl)-1-(4-chloro-phenyl)-1,6-dih...)
Show SMILES NC1=NC(N(C(N)=N1)c1ccc(Cl)cc1)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C22H20ClN5O/c23-17-9-11-18(12-10-17)28-20(26-21(24)27-22(28)25)16-7-4-8-19(13-16)29-14-15-5-2-1-3-6-15/h1-13,20H,14H2,(H4,24,25,26,27)
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0.700n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


Citation and Details
More data for this
Ligand-Target Pair
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