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Found 9 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1' and Ligand = 'BDBM18069'   
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) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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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Article
PubMed
10.3n/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)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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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PC sid
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Article
PubMed
10.3n/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)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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)
PDB
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CHEMBL
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PC sid
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UniChem

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Article
PubMed
132n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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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Article
PubMed
242n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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)
PDB
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CHEMBL
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Article
PubMed
242n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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)
PDB
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UniProtKB/SwissProt

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CHEMBL
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Article
PubMed
5.69E+3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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)
PDB
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UniProtKB/SwissProt

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CHEMBL
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KEGG
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Article
PubMed
6.66E+3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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KEGG
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PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a 1.37E+5n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair