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PubMed code 12699390

Compile data set for download or QSAR
Found 71 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


(Mycobacterium avium)		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
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
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 1.5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against rat DHFR*

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
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
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium avium)		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 4.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108176
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C16H20N4O4/c1-23-13-5-4-12(24-6-2-3-14(21)22)8-10(13)7-11-9-19-16(18)20-15(11)17/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22)(H4,17,18,19,20)
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n/an/a 4.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		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 5.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127145
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCC(O)=O
Show InChI InChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 7.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18511
PNG
(6-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(CCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 8.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM18511
PNG
(6-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(CCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Toxoplasma gondii DHFR*

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127144
PNG
(6-(3-methylphenyl)pteridine-2,4,7-triamine (17) | ...)
Show SMILES Cc1cccc(c1)-c1nc2c(N)nc(N)nc2nc1N
Show InChI InChI=1S/C13H13N7/c1-6-3-2-4-7(5-6)8-10(14)18-12-9(17-8)11(15)19-13(16)20-12/h2-5H,1H3,(H6,14,15,16,18,19,20)
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n/an/a 18n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 28n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127145
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCC(O)=O
Show InChI InChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 28n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127146
PNG
(7-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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 31n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Pneumocystis. carinii DHFR*

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127145
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCC(O)=O
Show InChI InChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 32n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127142
PNG
(5-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O3/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,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 35n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127143
PNG
(2-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1ccccc1C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 36n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM18509
PNG
(7-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCCC(O)=O
Show InChI InChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 41n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 43n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		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 43n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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 54n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127149
PNG
(3-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1cccc(c1)C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 57n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127142
PNG
(5-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O3/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,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 58n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127150
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2ccc(cc2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-7-6-16(28-11-12-2-4-13(5-3-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18509
PNG
(7-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCCC(O)=O
Show InChI InChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 72n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127146
PNG
(7-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 89n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		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 97n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		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 110n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50127147
PNG
(3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 120n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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 130n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127142
PNG
(5-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O3/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,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 150n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM18511
PNG
(6-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(CCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 150n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108176
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C16H20N4O4/c1-23-13-5-4-12(24-6-2-3-14(21)22)8-10(13)7-11-9-19-16(18)20-15(11)17/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22)(H4,17,18,19,20)
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n/an/a 180n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108174
PNG
(7-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C19H26N4O4/c1-26-16-8-7-15(27-9-5-3-2-4-6-17(24)25)11-13(16)10-14-12-22-19(21)23-18(14)20/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 180n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50058399
PNG
(5-[4-Chloro-3-(morpholin-4-ylazo)-phenyl]-6-ethyl-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N1CCOCC1
Show InChI InChI=1S/C16H20ClN7O/c1-2-12-14(15(18)21-16(19)20-12)10-3-4-11(17)13(9-10)22-23-24-5-7-25-8-6-24/h3-4,9H,2,5-8H2,1H3,(H4,18,19,20,21)/b23-22+
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n/an/a 190n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM25101
PNG
(6,7-diphenylpteridine-2,4-diamine | CHEMBL48296 | ...)
Show SMILES Nc1nc(N)c2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C18H14N6/c19-16-15-17(24-18(20)23-16)22-14(12-9-5-2-6-10-12)13(21-15)11-7-3-1-4-8-11/h1-10H,(H4,19,20,22,23,24)
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n/an/a 240n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50108176
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C16H20N4O4/c1-23-13-5-4-12(24-6-2-3-14(21)22)8-10(13)7-11-9-19-16(18)20-15(11)17/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22)(H4,17,18,19,20)
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n/an/a 250n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		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
Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50058394
PNG
(CHEMBL49246 | CHEMBL56311 | ethanesulfonic salt of...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(C)C
Show InChI InChI=1S/C14H18ClN7/c1-4-10-12(13(16)19-14(17)18-10)8-5-6-9(15)11(7-8)20-21-22(2)3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)/b21-20+
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n/an/a 310n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127152
PNG
(5-(3,5-Dimethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1
Show InChI InChI=1S/C17H19N5O2/c1-23-13-8-11(7-12-10-20-17(19)21-16(12)18)9-14(24-2)15(13)22-5-3-4-6-22/h3-6,8-10H,7H2,1-2H3,(H4,18,19,20,21)
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n/an/a 470n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127143
PNG
(2-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1ccccc1C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 500n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127146
PNG
(7-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 530n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127147
PNG
(3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 600n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127151
PNG
(6-(2-Phenylsulfanyl-ethyl)-pteridine-2,4-diamine |...)
Show SMILES Nc1nc(N)c2nc(CCSc3ccccc3)cnc2n1
Show InChI InChI=1S/C14H14N6S/c15-12-11-13(20-14(16)19-12)17-8-9(18-11)6-7-21-10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H4,15,16,17,19,20)
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n/an/a 770n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127153
PNG
((2,4-Diamino-7-phenyl-pteridin-6-yl)-phenyl-methan...)
Show SMILES Nc1nc(N)c2nc(C(=O)c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C19H14N6O/c20-17-15-18(25-19(21)24-17)23-13(11-7-3-1-4-8-11)14(22-15)16(26)12-9-5-2-6-10-12/h1-10H,(H4,20,21,23,24,25)
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n/an/a 860n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM18509
PNG
(7-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCCC(O)=O
Show InChI InChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 870n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127147
PNG
(3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 890n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127154
PNG
(5-((3,4-dichlorophenylamino)methyl)-7H-pyrrolo[2,3...)
Show SMILES Nc1nc(N)c2c(CNc3cccc4CCCCc34)c[nH]c2n1
Show InChI InChI=1S/C17H20N6/c18-15-14-11(9-21-16(14)23-17(19)22-15)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h3,5,7,9,20H,1-2,4,6,8H2,(H5,18,19,21,22,23)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127150
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2ccc(cc2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-7-6-16(28-11-12-2-4-13(5-3-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127149
PNG
(3-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1cccc(c1)C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50035271
PNG
(5-((2,5-dimethoxyphenylamino)methyl)-7H-pyrrolo[2,...)
Show SMILES COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
Show InChI InChI=1S/C15H18N6O2/c1-22-9-3-4-11(23-2)10(5-9)18-6-8-7-19-14-12(8)13(16)20-15(17)21-14/h3-5,7,18H,6H2,1-2H3,(H5,16,17,19,20,21)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50127150
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2ccc(cc2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-7-6-16(28-11-12-2-4-13(5-3-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127145
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCC(O)=O
Show InChI InChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127143
PNG
(2-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1ccccc1C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108176
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C16H20N4O4/c1-23-13-5-4-12(24-6-2-3-14(21)22)8-10(13)7-11-9-19-16(18)20-15(11)17/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22)(H4,17,18,19,20)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of rat

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		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
Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127142
PNG
(5-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H22N4O3/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,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		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 4.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18511
PNG
(6-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(CCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		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 4.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127146
PNG
(7-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(CCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50127149
PNG
(3-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1cccc(c1)C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127143
PNG
(2-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1ccccc1C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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
Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127149
PNG
(3-{3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-metho...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCOc1cccc(c1)C(O)=O
Show InChI InChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127147
PNG
(3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-6-5-16(28-11-12-3-2-4-13(7-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50127150
PNG
(4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCc2ccc(cc2)C(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H20N4O4/c1-27-17-7-6-16(28-11-12-2-4-13(5-3-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18509
PNG
(7-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy...)
Show SMILES COc1ccc(cc1Cc1cnc(N)nc1N)C#CCCCCC(O)=O
Show InChI InChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair
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
Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver

J Med Chem 46: 1726-36 (2003)


Article DOI: 10.1021/jm020466n
BindingDB Entry DOI: 10.7270/Q2CR5SRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%