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Found 1231 hits Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase'   
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 (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)

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/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
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...


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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

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


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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 activity against Dihydrofolate reductase from Toxoplasma gondii


J Med Chem 38: 1778-85 (1995)

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



Institute

Curated by ChEMBL


Assay Description
Concentration inhibiting T. gondii dihydrofolate reductase


J Med Chem 38: 2615-20 (1995)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50067865
PNG
(CHEMBL337603 | N*6*-(3,4-Dimethoxy-phenyl)-N*6*-me...)
Show SMILES COc1ccc(cc1OC)N(C)c1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C16H18N6O2/c1-22(9-4-6-11(23-2)12(8-9)24-3)13-7-5-10-14(20-13)15(17)21-16(18)19-10/h4-8H,1-3H3,(H4,17,18,19,21)
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n/an/a 0.880n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 microM dihydrofolic acid as substrate


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18497
PNG
(6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)/t10-/m0/s1
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n/an/a 1.40n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50078470
PNG
(6-{[(4-Chloro-phenyl)-methyl-amino]-methyl}-5-meth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN6/c1-9-10(8-23(2)12-5-3-11(17)4-6-12)7-20-15-13(9)14(18)21-16(19)22-15/h3-7H,8H2,1-2H3,(H4,18,19,20,21,22)
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n/an/a 1.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50059944
PNG
(4-{[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25)
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n/an/a 1.80n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 microM dihydrofolic acid as substrate


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18225
PNG
(2,4-diamino-5-deazapteridine, 4 | 4-[3-({2,4-diami...)
Show SMILES COc1ccc(OCCCC(O)=O)cc1Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(5-6-15(12)28-2)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
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n/an/a 1.90n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18227
PNG
(2,4-diamino-5-deazapteridine, 6 | 6-[3-({2,4-diami...)
Show SMILES COc1ccc(OCCCCCC(O)=O)cc1Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
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n/an/a 2n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM31777
PNG
(thieno[2,3-d]pyrimidine deriv., 2)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1
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n/an/a 2.10n/an/an/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50067861
PNG
(CHEMBL140940 | N*6*-Methyl-N*6*-phenyl-pyrido[3,2-...)
Show SMILES CN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C14H14N6/c1-20(9-5-3-2-4-6-9)11-8-7-10-12(18-11)13(15)19-14(16)17-10/h2-8H,1H3,(H4,15,16,17,19)
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n/an/a 2.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondii


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18226
PNG
(2,4-diamino-5-deazapteridine, 5 | 5-[3-({2,4-diami...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C21H25N5O4/c1-12-14(11-24-20-18(12)19(22)25-21(23)26-20)9-13-10-15(6-7-16(13)29-2)30-8-4-3-5-17(27)28/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a 2.30n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18228
PNG
(4-[2-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-...)
Show SMILES COc1ccc(OCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(28-2)5-6-15(12)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
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n/an/a 2.30n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034942
PNG
(6-{[Ethyl-(3,4,5-trimethoxy-phenyl)-amino]-methyl}...)
Show SMILES CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H26N6O3/c1-6-26(13-7-14(27-3)17(29-5)15(8-13)28-4)10-12-9-23-19-16(11(12)2)18(21)24-20(22)25-19/h7-9H,6,10H2,1-5H3,(H4,21,22,23,24,25)
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n/an/a 2.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii


J Med Chem 38: 1778-85 (1995)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034942
PNG
(6-{[Ethyl-(3,4,5-trimethoxy-phenyl)-amino]-methyl}...)
Show SMILES CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H26N6O3/c1-6-26(13-7-14(27-3)17(29-5)15(8-13)28-4)10-12-9-23-19-16(11(12)2)18(21)24-20(22)25-19/h7-9H,6,10H2,1-5H3,(H4,21,22,23,24,25)
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n/an/a 2.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50029772
PNG
(5-Methyl-6-[(3,4,5-trimethoxy-phenylamino)-methyl]...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)
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n/an/a 2.70n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034934
PNG
(6-[(3,4-Dimethoxy-phenylamino)-methyl]-5-methyl-py...)
Show SMILES COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-11-4-5-12(24-2)13(6-11)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)
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n/an/a 2.70n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034940
PNG
(6-{[(3,4-Dimethoxy-phenyl)-methyl-amino]-methyl}-5...)
Show SMILES COc1ccc(cc1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C18H22N6O2/c1-10-11(8-21-17-15(10)16(19)22-18(20)23-17)9-24(2)12-5-6-13(25-3)14(7-12)26-4/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
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n/an/a 2.90n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50059948
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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n/an/a 3.10n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 microM dihydrofolic acid as substrate


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18231
PNG
(2,4-diamino-5-deazapteridine, 2 | 7-[3-({2,4-diami...)
Show SMILES COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCCCC(O)=O
Show InChI InChI=1S/C23H25N5O3/c1-14-17(13-26-22-20(14)21(24)27-23(25)28-22)12-16-11-15(9-10-18(16)31-2)7-5-3-4-6-8-19(29)30/h9-11,13H,3-4,6,8,12H2,1-2H3,(H,29,30)(H4,24,25,26,27,28)
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n/an/a 3.20n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18238
PNG
(2,4-diamino-5-deazapteridine, 7 | Piritrexim analo...)
Show SMILES CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
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n/an/a 3.40n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034933
PNG
(6-[(3,5-Dimethoxy-phenylamino)-methyl]-5-methyl-py...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-11-4-12(24-2)6-13(5-11)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)
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n/an/a 3.5n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50253578
PNG
(2,4-Diamino-6-[N-(benzyl)-N-ethylamino]quinazoline...)
Show SMILES CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H19N5/c1-2-22(11-12-6-4-3-5-7-12)13-8-9-15-14(10-13)16(18)21-17(19)20-15/h3-10H,2,11H2,1H3,(H4,18,19,20,21)
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n/an/a 3.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50059953
PNG
(4-{[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(cc2)C(N)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H21N7O3/c1-2-14-17(18(21)26-20(23)25-14)13-7-8-15(16(9-13)27(29)30)24-10-11-3-5-12(6-4-11)19(22)28/h3-9,24H,2,10H2,1H3,(H2,22,28)(H4,21,23,25,26)
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n/an/a 3.70n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 microM dihydrofolic acid as substrate


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50253581
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-ethylamin...)
Show SMILES CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C19H23N5O2/c1-4-24(11-12-9-14(25-2)6-8-17(12)26-3)13-5-7-16-15(10-13)18(20)23-19(21)22-16/h5-10H,4,11H2,1-3H3,(H4,20,21,22,23)
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n/an/a 3.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50066496
PNG
(CHEMBL115804 | N*6*-(2,4-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-4-6-13(24-2)9-16(11)25-3)12-5-7-15-14(8-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034930
PNG
(6-{[(3,5-Dimethoxy-phenyl)-methyl-amino]-methyl}-5...)
Show SMILES COc1cc(OC)cc(c1)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C18H22N6O2/c1-10-11(8-21-17-15(10)16(19)22-18(20)23-17)9-24(2)12-5-13(25-3)7-14(6-12)26-4/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18232
PNG
(5-[2-({2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-...)
Show SMILES COc1ccc(C#CCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C21H21N5O3/c1-12-15(11-24-20-18(12)19(22)25-21(23)26-20)9-14-10-16(29-2)8-7-13(14)5-3-4-6-17(27)28/h7-8,10-11H,4,6,9H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a 4.10n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18243
PNG
(6-[(5-iodo-2-methoxyphenyl)methyl]-5-methylpyrido[...)
Show SMILES COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C16H16IN5O/c1-8-10(5-9-6-11(17)3-4-12(9)23-2)7-20-15-13(8)14(18)21-16(19)22-15/h3-4,6-7H,5H2,1-2H3,(H4,18,19,20,21,22)
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n/an/a 4.10n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50066497
PNG
(CHEMBL114354 | N*6*-Methyl-N*6*-(5,6,7,8-tetrahydr...)
Show SMILES CN(Cc1cccc2CCCCc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H23N5/c1-25(12-14-7-4-6-13-5-2-3-8-16(13)14)15-9-10-18-17(11-15)19(21)24-20(22)23-18/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H4,21,22,23,24)
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n/an/a 4.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 4.30n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 4.30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18230
PNG
(2,4-diamino-5-deazapteridine, 10 | 6-[3-({2,4-diam...)
Show SMILES COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCCC(O)=O
Show InChI InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)11-15-10-14(8-9-17(15)30-2)6-4-3-5-7-18(28)29/h8-10,12H,3,5,7,11H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
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n/an/a 4.30n/an/an/an/a7.437



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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50059951
PNG
(4-{[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(cc2)C(=O)NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H23N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H4,22,23,26,27)
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n/an/a 4.30n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 microM dihydrofolic acid as substrate


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50031867
PNG
(6-((methyl(3,4,5-trimethoxyphenyl)amino)methyl)pyr...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C18H22N6O3/c1-24(11-7-13(25-2)16(27-4)14(8-11)26-3)9-10-5-6-12-15(21-10)17(19)23-18(20)22-12/h5-8H,9H2,1-4H3,(H4,19,20,22,23)
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n/an/a 4.70n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Concentration inhibiting T. gondii dihydrofolate reductase


J Med Chem 38: 2615-20 (1995)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 4.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50031867
PNG
(6-((methyl(3,4,5-trimethoxyphenyl)amino)methyl)pyr...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C18H22N6O3/c1-24(11-7-13(25-2)16(27-4)14(8-11)26-3)9-10-5-6-12-15(21-10)17(19)23-18(20)22-12/h5-8H,9H2,1-4H3,(H4,19,20,22,23)
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n/an/a 4.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034933
PNG
(6-[(3,5-Dimethoxy-phenylamino)-methyl]-5-methyl-py...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-11-4-12(24-2)6-13(5-11)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)
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n/an/a 4.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50034933
PNG
(6-[(3,5-Dimethoxy-phenylamino)-methyl]-5-methyl-py...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-11-4-12(24-2)6-13(5-11)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)
UniProtKB/SwissProt

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n/an/a 4.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii


J Med Chem 38: 1778-85 (1995)

More data for this
Ligand-Target Pair
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