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4 similar compounds to monomer 50041176

Compile data set for download or QSAR
Wt: 442.4
BDBM50030818
Wt: 428.3
BDBM50030820
Wt: 428.3
BDBM50041179
Wt: 442.4
BDBM50091145
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 50030818,50030820,50041179,50091145   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Homo sapiens (Human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for TS in human


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
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
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50030818
PNG
((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...)
Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50030818
PNG
((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...)
Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against recombinant human DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50030818
PNG
((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...)
Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
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 450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against recombinant human DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50030818
PNG
((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...)
Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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n/an/a 3.05E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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 560n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50030818
PNG
((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...)
Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 900n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Pneumocystis carinii


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against L. casei AICAR formyltransferase


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound in glycinamide ribonucleotide formyltransferase (GARFT) L. casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 560n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in recombinant human


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in rat liver


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Toxoplasma gondii


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of T. gondii Dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase of rat liver


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a 900n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of P. carinii dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
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/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
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 1.98E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
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 450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50030818
PNG
((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...)
Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human (rh) Thymidylate synthase (TS)


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human (rh) Thymidylate synthase (TS)


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Lactobacillus casei Thymidylate synthase (TS).


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
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 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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 560n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Thymidylate synthase


(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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Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Lactobacillus casei Thymidylate synthase (TS).


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human TS


J Med Chem 43: 3837-51 (2000)


Article DOI: 10.1021/jm000200l
BindingDB Entry DOI: 10.7270/Q2S1835M
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 450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human dihydrofolate reductase (DHFR),


J Med Chem 43: 3837-51 (2000)


Article DOI: 10.1021/jm000200l
BindingDB Entry DOI: 10.7270/Q2S1835M
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Thymidylate synthase(TS)


J Med Chem 43: 3837-51 (2000)


Article DOI: 10.1021/jm000200l
BindingDB Entry DOI: 10.7270/Q2S1835M
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/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human dihydrofolate reductase (DHFR)


J Med Chem 43: 3837-51 (2000)


Article DOI: 10.1021/jm000200l
BindingDB Entry DOI: 10.7270/Q2S1835M
More data for this
Ligand-Target Pair
Thymidylate synthase


(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>2.00E+5n/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
Thymidylate synthase


(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>2.00E+5n/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))
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
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(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)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for TS in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair