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PubMed code 15115391

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))		BDBM50145797
PNG
(6-[(3,5-Dipropoxy-phenylamino)-methyl]-5-methyl-py...)
Show SMILES CCCOc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OCCC)c1
Show InChI InChI=1S/C21H28N6O2/c1-4-6-28-16-8-15(9-17(10-16)29-7-5-2)24-11-14-12-25-20-18(13(14)3)19(22)26-21(23)27-20/h8-10,12,24H,4-7,11H2,1-3H3,(H4,22,23,25,26,27)
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n/an/a 0.190n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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 0.610n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 0.53-0.70

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145794
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(cc5)C(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-21(33-25)15-36-23-4-2-1-3-18(23)9-10-20-13-22(11-12-24(20)36)39-16-17-5-7-19(8-6-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35)
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n/an/a 0.75n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 0.55-1.0

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145794
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(cc5)C(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-21(33-25)15-36-23-4-2-1-3-18(23)9-10-20-13-22(11-12-24(20)36)39-16-17-5-7-19(8-6-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35)
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n/an/a 1n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 0.88-1.2

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 1.10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 0.92-1.3

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145793
PNG
(5-((2,4-diaminopteridin-6-yl)methyl)-5H-dibenzo[b,...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27)
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n/an/a 1.30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 1.2-1.4

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 1.5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 1.3-1.7

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 2n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 1.7-2.3

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		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 3.30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 2.9-3.9

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145795
PNG
(3-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30)
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n/an/a 4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 3.6-4.4

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 4.10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 4.0-4.6

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18510
PNG
(5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(OCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 4.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50127148
PNG
(5-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCC(O)=O
Show InChI InChI=1S/C17H18N4O3/c1-24-14-7-6-11(4-2-3-5-15(22)23)8-12(14)9-13-10-20-17(19)21-16(13)18/h6-8,10H,3,5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 5.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145799
PNG
(5-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32)
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n/an/a 7.20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 6.5-8.0

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50050417
PNG
(6-[2-(2,5-Dimethoxy-phenyl)-ethyl]-5-methyl-pyrido...)
Show SMILES COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C18H21N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h6-9H,4-5H2,1-3H3,(H4,19,20,21,22,23)
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n/an/a 7.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 8n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 7.0-9.2

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145800
PNG
(CHEMBL310397 | [5-(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
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n/an/a 8.20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 6.2-11

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 9.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 8.9-11

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145799
PNG
(5-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32)
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n/an/a 11n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 9.8-12

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18506
PNG
(6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
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n/an/a 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 9.1-17

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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 13n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 9.0-17

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 8-30

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145800
PNG
(CHEMBL310397 | [5-(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 12-24

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145799
PNG
(5-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32)
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n/an/a 21n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 20-23

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145800
PNG
(CHEMBL310397 | [5-(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
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n/an/a 21n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 18-25

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145794
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(cc5)C(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-21(33-25)15-36-23-4-2-1-3-18(23)9-10-20-13-22(11-12-24(20)36)39-16-17-5-7-19(8-6-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35)
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n/an/a 22n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 18-27

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145795
PNG
(3-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30)
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n/an/a 24n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 19-29

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145793
PNG
(5-((2,4-diaminopteridin-6-yl)methyl)-5H-dibenzo[b,...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27)
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n/an/a 26n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 23-30

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145795
PNG
(3-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30)
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n/an/a 28n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 25-30

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50145793
PNG
(5-((2,4-diaminopteridin-6-yl)methyl)-5H-dibenzo[b,...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27)
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n/an/a 31n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 28-35

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18506
PNG
(6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
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n/an/a 39n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 32-47

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145793
PNG
(5-((2,4-diaminopteridin-6-yl)methyl)-5H-dibenzo[b,...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27)
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n/an/a 41n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 370-440

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 46n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined (reported by workers at Hoffman-LaRoche)

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 47n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 34-66

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18506
PNG
(6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
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n/an/a 79n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 58-110

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 160n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 200n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145800
PNG
(CHEMBL310397 | [5-(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
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n/an/a 280n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 250-300

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 300n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range : 260-350

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145794
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(cc5)C(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-21(33-25)15-36-23-4-2-1-3-18(23)9-10-20-13-22(11-12-24(20)36)39-16-17-5-7-19(8-6-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35)
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n/an/a 580n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 500-680

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50050417
PNG
(6-[2-(2,5-Dimethoxy-phenyl)-ethyl]-5-methyl-pyrido...)
Show SMILES COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C18H21N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h6-9H,4-5H2,1-3H3,(H4,19,20,21,22,23)
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n/an/a 770n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50145796
PNG
(6-(4-Phenylsulfanyl-phenylsulfanylmethyl)-pteridin...)
Show SMILES Nc1nc(N)c2nc(CSc3ccc(Sc4ccccc4)cc3)cnc2n1
Show InChI InChI=1S/C19H16N6S2/c20-17-16-18(25-19(21)24-17)22-10-12(23-16)11-26-13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-10H,11H2,(H4,20,21,22,24,25)
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n/an/a 770n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 900n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human Dihydrofolate reductase by 50% was determined (reported by workers at Hoffman-LaRoche)

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 900n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human Dihydrofolate reductase by 50% was determined (reported by workers at Hoffman-LaRoche)

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 900n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined (reported by Hoffman-LaRoche group)

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145795
PNG
(3-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 1100-1200

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145799
PNG
(5-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 1100-1500

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145798
PNG
(4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(O)=O)ccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 1100-1800

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range : 2400-3300

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 2600-3000

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18506
PNG
(6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range : 2500-3600

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reductase by 50% was determined; Range : 10000-16000

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 1.80E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined; Range: 160000-210000

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50145796
PNG
(6-(4-Phenylsulfanyl-phenylsulfanylmethyl)-pteridin...)
Show SMILES Nc1nc(N)c2nc(CSc3ccc(Sc4ccccc4)cc3)cnc2n1
Show InChI InChI=1S/C19H16N6S2/c20-17-16-18(25-19(21)24-17)22-10-12(23-16)11-26-13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-10H,11H2,(H4,20,21,22,24,25)
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n/an/a 2.50E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% was determined

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 6.00E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Concentration required to inhibit the human Dihydrofolate reductase by 50% was determined (reported by Hoffman-LaRoche group)

J Med Chem 47: 2475-85 (2004)


Article DOI: 10.1021/jm030599o
BindingDB Entry DOI: 10.7270/Q2K64HHD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%