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Compile Data Set for Download or QSAR

Found 528 hits Enz. Inhib. hit(s) with all data for entry = 50015913   
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 (DHFR)


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
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 2.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50049609
PNG
(6-{[(3,4-Dimethoxy-phenyl)-methyl-amino]-methyl}-p...)
Show SMILES COc1ccc(cc1OC)N(C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C17H20N6O2/c1-23(11-5-7-13(24-2)14(8-11)25-3)9-10-4-6-12-15(20-10)16(18)22-17(19)21-12/h4-8H,9H2,1-3H3,(H4,18,19,21,22)
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n/an/a 2.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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 5.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50051913
PNG
(CHEMBL32113 | N*6*-(2,5-Dimethoxy-benzyl)-N*6*-met...)
Show SMILES COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 6.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50162309
PNG
(5-Methyl-6-[(methyl-phenyl-amino)-methyl]-pyrido[2...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccccc1
Show InChI InChI=1S/C16H18N6/c1-10-11(9-22(2)12-6-4-3-5-7-12)8-19-15-13(10)14(17)20-16(18)21-15/h3-8H,9H2,1-2H3,(H4,17,18,19,20,21)
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n/an/a 6.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50034937
PNG
(6-{[Isopropyl-(3,4,5-trimethoxy-phenyl)-amino]-met...)
Show SMILES COc1cc(cc(OC)c1OC)N(Cc1cnc2nc(N)nc(N)c2c1C)C(C)C
Show InChI InChI=1S/C21H28N6O3/c1-11(2)27(14-7-15(28-4)18(30-6)16(8-14)29-5)10-13-9-24-20-17(12(13)3)19(22)25-21(23)26-20/h7-9,11H,10H2,1-6H3,(H4,22,23,24,25,26)
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n/an/a 6.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50033553
PNG
(6-{[Methyl-(3,4,5-trimethoxy-phenyl)-amino]-methyl...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)CC1CCc2nc(N)nc(N)c2C1
Show InChI InChI=1S/C19H27N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11H,5-7,10H2,1-4H3,(H4,20,21,22,23)
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n/an/a 7n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50078464
PNG
(6-[(2-Chloro-phenylamino)-methyl]-5-methyl-pyrido[...)
Show SMILES Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15ClN6/c1-8-9(6-19-11-5-3-2-4-10(11)16)7-20-14-12(8)13(17)21-15(18)22-14/h2-5,7,19H,6H2,1H3,(H4,17,18,20,21,22)
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n/an/a 7.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50049583
PNG
(6-[(Methyl-naphthalen-2-yl-amino)-methyl]-pyrido[3...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H18N6/c1-25(15-8-6-12-4-2-3-5-13(12)10-15)11-14-7-9-16-17(22-14)18(20)24-19(21)23-16/h2-10H,11H2,1H3,(H4,20,21,23,24)
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n/an/a 7.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50049604
PNG
(6-[(Methyl-naphthalen-1-yl-amino)-methyl]-pyrido[3...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
Show InChI InChI=1S/C19H18N6/c1-25(16-8-4-6-12-5-2-3-7-14(12)16)11-13-9-10-15-17(22-13)18(20)24-19(21)23-15/h2-10H,11H2,1H3,(H4,20,21,23,24)
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n/an/a 7.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50078461
PNG
(6-{[(4-Methoxy-phenyl)-methyl-amino]-methyl}-5-met...)
Show SMILES COc1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C17H20N6O/c1-10-11(8-20-16-14(10)15(18)21-17(19)22-16)9-23(2)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 7.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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 7.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50078463
PNG
(6-[(2-Methoxy-phenylamino)-methyl]-5-methyl-pyrido...)
Show SMILES COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C16H18N6O/c1-9-10(7-19-11-5-3-4-6-12(11)23-2)8-20-15-13(9)14(17)21-16(18)22-15/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)
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n/an/a 7.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
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 7.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 7.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50034936
PNG
(5-Methyl-6-{[prop-2-ynyl-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C21H24N6O3/c1-6-7-27(14-8-15(28-3)18(30-5)16(9-14)29-4)11-13-10-24-20-17(12(13)2)19(22)25-21(23)26-20/h1,8-10H,7,11H2,2-5H3,(H4,22,23,24,25,26)
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n/an/a 7.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
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 8.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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 8.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50056235
PNG
(6-{[Methyl-(3,4,5-trimethoxy-phenyl)-amino]-methyl...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C18H22N6O3/c1-24(11-6-13(25-2)15(27-4)14(7-11)26-3)9-10-5-12-16(19)22-18(20)23-17(12)21-8-10/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
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n/an/a 9n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
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 9.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50078467
PNG
(6-[(4-Bromo-phenylamino)-methyl]-5-methyl-pyrido[2...)
Show SMILES Cc1c(CNc2ccc(Br)cc2)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15BrN6/c1-8-9(6-19-11-4-2-10(16)3-5-11)7-20-14-12(8)13(17)21-15(18)22-14/h2-5,7,19H,6H2,1H3,(H4,17,18,20,21,22)
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n/an/a 9.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50049609
PNG
(6-{[(3,4-Dimethoxy-phenyl)-methyl-amino]-methyl}-p...)
Show SMILES COc1ccc(cc1OC)N(C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C17H20N6O2/c1-23(11-5-7-13(24-2)14(8-11)25-3)9-10-4-6-12-15(20-10)16(18)22-17(19)21-12/h4-8H,9H2,1-3H3,(H4,18,19,21,22)
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n/an/a 9.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50033547
PNG
(6-[(2,6-Dichloro-phenylamino)-methyl]-5,6,7,8-tetr...)
Show SMILES Nc1nc(N)c2CC(CNc3c(Cl)cccc3Cl)CCc2n1
Show InChI InChI=1S/C15H17Cl2N5/c16-10-2-1-3-11(17)13(10)20-7-8-4-5-12-9(6-8)14(18)22-15(19)21-12/h1-3,8,20H,4-7H2,(H4,18,19,21,22)
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n/an/a 9.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
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 10.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50078468
PNG
(6-[(3-Chloro-phenylamino)-methyl]-5-methyl-pyrido[...)
Show SMILES Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15ClN6/c1-8-9(6-19-11-4-2-3-10(16)5-11)7-20-14-12(8)13(17)21-15(18)22-14/h2-5,7,19H,6H2,1H3,(H4,17,18,20,21,22)
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n/an/a 11n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50034936
PNG
(5-Methyl-6-{[prop-2-ynyl-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C21H24N6O3/c1-6-7-27(14-8-15(28-3)18(30-5)16(9-14)29-4)11-13-10-24-20-17(12(13)2)19(22)25-21(23)26-20/h1,8-10H,7,11H2,2-5H3,(H4,22,23,24,25,26)
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n/an/a 11.8n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50078465
PNG
(6-[(4-Methoxy-phenylamino)-methyl]-5-methyl-pyrido...)
Show SMILES COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1
Show InChI InChI=1S/C16H18N6O/c1-9-10(7-19-11-3-5-12(23-2)6-4-11)8-20-15-13(9)14(17)21-16(18)22-15/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50033555
PNG
(6-{[Prop-2-ynyl-(3,4,5-trimethoxy-phenyl)-amino]-m...)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)CC1CCc2nc(N)nc(N)c2C1
Show InChI InChI=1S/C21H27N5O3/c1-5-8-26(14-10-17(27-2)19(29-4)18(11-14)28-3)12-13-6-7-16-15(9-13)20(22)25-21(23)24-16/h1,10-11,13H,6-9,12H2,2-4H3,(H4,22,23,24,25)
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50042352
PNG
(5-Methyl-6-[(3,4,5-trichloro-phenylamino)-methyl]-...)
Show SMILES Cc1c(CNc2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H13Cl3N6/c1-6-7(4-21-8-2-9(16)12(18)10(17)3-8)5-22-14-11(6)13(19)23-15(20)24-14/h2-3,5,21H,4H2,1H3,(H4,19,20,22,23,24)
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50078461
PNG
(6-{[(4-Methoxy-phenyl)-methyl-amino]-methyl}-5-met...)
Show SMILES COc1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C17H20N6O/c1-10-11(8-20-16-14(10)15(18)21-17(19)22-16)9-23(2)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50042354
PNG
(CHEMBL115788 | N-(2,4-Diamino-5-methyl-pyrido[2,3-...)
Show SMILES COc1cc(cc(OC)c1OC)N(Cc1cnc2nc(N)nc(N)c2c1C)C=O
Show InChI InChI=1S/C19H22N6O4/c1-10-11(7-22-18-15(10)17(20)23-19(21)24-18)8-25(9-26)12-5-13(27-2)16(29-4)14(6-12)28-3/h5-7,9H,8H2,1-4H3,(H4,20,21,22,23,24)
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Pneumocystis carinii)
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 13.2n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Pneumocystis carinii)
BDBM50034937
PNG
(6-{[Isopropyl-(3,4,5-trimethoxy-phenyl)-amino]-met...)
Show SMILES COc1cc(cc(OC)c1OC)N(Cc1cnc2nc(N)nc(N)c2c1C)C(C)C
Show InChI InChI=1S/C21H28N6O3/c1-11(2)27(14-7-15(28-4)18(30-6)16(8-14)29-5)10-13-9-24-20-17(12(13)3)19(22)25-21(23)26-20/h7-9,11H,10H2,1-6H3,(H4,22,23,24,25,26)
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n/an/a 13.4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50051920
PNG
(2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-MET...)
Show SMILES COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
Show InChI InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
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n/an/a 14n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50049603
PNG
(6-{[(2,4-Dimethoxy-phenyl)-methyl-amino]-methyl}-p...)
Show SMILES COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(13-7-5-11(24-2)8-14(13)25-3)9-10-4-6-12-15(20-10)16(18)22-17(19)21-12/h4-8H,9H2,1-3H3,(H4,18,19,21,22)
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n/an/a 14n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50034928
PNG
(5-Methyl-6-(naphthalen-1-ylaminomethyl)-pyrido[2,3...)
Show SMILES Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C19H18N6/c1-11-13(10-23-18-16(11)17(20)24-19(21)25-18)9-22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,10,22H,9H2,1H3,(H4,20,21,23,24,25)
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n/an/a 14.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50049607
PNG
(6-{[(3-Methoxy-phenyl)-methyl-amino]-methyl}-pyrid...)
Show SMILES COc1cccc(c1)N(C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C16H18N6O/c1-22(11-4-3-5-12(8-11)23-2)9-10-6-7-13-14(19-10)15(17)21-16(18)20-13/h3-8H,9H2,1-2H3,(H4,17,18,20,21)
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n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50033557
PNG
(6-{[(2,5-Dimethoxy-phenyl)-methyl-amino]-methyl}-5...)
Show SMILES COc1ccc(OC)c(c1)N(C)CC1CCc2nc(N)nc(N)c2C1
Show InChI InChI=1S/C18H25N5O2/c1-23(15-9-12(24-2)5-7-16(15)25-3)10-11-4-6-14-13(8-11)17(19)22-18(20)21-14/h5,7,9,11H,4,6,8,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50049576
PNG
(6-{[(2-Chloro-phenyl)-methyl-amino]-methyl}-pyrido...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl
Show InChI InChI=1S/C15H15ClN6/c1-22(12-5-3-2-4-10(12)16)8-9-6-7-11-13(19-9)14(17)21-15(18)20-11/h2-7H,8H2,1H3,(H4,17,18,20,21)
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n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50049603
PNG
(6-{[(2,4-Dimethoxy-phenyl)-methyl-amino]-methyl}-p...)
Show SMILES COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
Show InChI InChI=1S/C17H20N6O2/c1-23(13-7-5-11(24-2)8-14(13)25-3)9-10-4-6-12-15(20-10)16(18)22-17(19)21-12/h4-8H,9H2,1-3H3,(H4,18,19,21,22)
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n/an/a 16n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50049601
PNG
(6-{[(4-Methoxy-phenyl)-methyl-amino]-methyl}-pyrid...)
Show SMILES COc1ccc(cc1)N(C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C16H18N6O/c1-22(11-4-6-12(23-2)7-5-11)9-10-3-8-13-14(19-10)15(17)21-16(18)20-13/h3-8H,9H2,1-2H3,(H4,17,18,20,21)
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n/an/a 16n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50034938
PNG
(6-[(2,5-Dimethoxy-phenylamino)-methyl]-5-methyl-py...)
Show SMILES COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-12-6-11(24-2)4-5-13(12)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)
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n/an/a 16n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50049583
PNG
(6-[(Methyl-naphthalen-2-yl-amino)-methyl]-pyrido[3...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H18N6/c1-25(15-8-6-12-4-2-3-5-13(12)10-15)11-14-7-9-16-17(22-14)18(20)24-19(21)23-16/h2-10H,11H2,1H3,(H4,20,21,23,24)
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n/an/a 16n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Rattus norvegicus (rat))
BDBM50162315
PNG
(CHEMBL367802 | N*6*-Methyl-N*6*-naphthalen-1-ylmet...)
Show SMILES CN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H19N5/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/h2-11H,12H2,1H3,(H4,21,22,23,24)
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n/an/a 17n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


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


(Toxoplasma gondii)
BDBM50033556
PNG
(6-{[(2,5-Dimethoxy-phenyl)-ethyl-amino]-methyl}-5,...)
Show SMILES CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)ccc1OC
Show InChI InChI=1S/C19H27N5O2/c1-4-24(16-10-13(25-2)6-8-17(16)26-3)11-12-5-7-15-14(9-12)18(20)23-19(21)22-15/h6,8,10,12H,4-5,7,9,11H2,1-3H3,(H4,20,21,22,23)
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n/an/a 17n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)


Article DOI: 10.1021/jm040153n
BindingDB Entry DOI: 10.7270/Q2V40TQ3
More data for this
Ligand-Target Pair
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