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PubMed code 11754594

Compile data set for download or QSAR
Found 59 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


(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
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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 partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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 49n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108180
PNG
(8-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H28N4O4/c1-27-17-9-8-16(28-10-6-4-2-3-5-7-18(25)26)12-14(17)11-15-13-23-20(22)24-19(15)21/h8-9,12-13H,2-7,10-11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 130n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108172
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O4/c1-25-15-7-6-14(26-8-4-2-3-5-16(23)24)10-12(15)9-13-11-21-18(20)22-17(13)19/h6-7,10-11H,2-5,8-9H2,1H3,(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 partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108179
PNG
(9-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C21H30N4O4/c1-28-18-10-9-17(29-11-7-5-3-2-4-6-8-19(26)27)13-15(18)12-16-14-24-21(23)25-20(16)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,26,27)(H4,22,23,24,25)
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n/an/a 150n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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n/an/a 170n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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 190n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium avium)		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 190n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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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Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108181
PNG
(5-(2-Methoxy-5-pentyloxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C17H24N4O2/c1-3-4-5-8-23-14-6-7-15(22-2)12(10-14)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108180
PNG
(8-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H28N4O4/c1-27-17-9-8-16(28-10-6-4-2-3-5-7-18(25)26)12-14(17)11-15-13-23-20(22)24-19(15)21/h8-9,12-13H,2-7,10-11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 360n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108178
PNG
(5-(5-Hexyloxy-2-methoxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C18H26N4O2/c1-3-4-5-6-9-24-15-7-8-16(23-2)13(11-15)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)
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n/an/a 390n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108179
PNG
(9-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C21H30N4O4/c1-28-18-10-9-17(29-11-7-5-3-2-4-6-8-19(26)27)13-15(18)12-16-14-24-21(23)25-20(16)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,26,27)(H4,22,23,24,25)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108172
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O4/c1-25-15-7-6-14(26-8-4-2-3-5-16(23)24)10-12(15)9-13-11-21-18(20)22-17(13)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 480n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50063984
PNG
(5-((naphthalen-1-ylthio)methyl)furo[2,3-d]pyrimidi...)
Show SMILES Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1
Show InChI InChI=1S/C17H14N4OS/c18-15-14-11(8-22-16(14)21-17(19)20-15)9-23-13-7-3-5-10-4-1-2-6-12(10)13/h1-8H,9H2,(H4,18,19,20,21)
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n/an/a 650n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108172
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O4/c1-25-15-7-6-14(26-8-4-2-3-5-16(23)24)10-12(15)9-13-11-21-18(20)22-17(13)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 800n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108173
PNG
(5-(5-Heptyloxy-2-methoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-16-8-9-17(24-2)14(12-16)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
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n/an/a 890n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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 1.70E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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 2.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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 2.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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 2.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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 2.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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 2.70E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108175
PNG
(5-(2-Methoxy-5-octyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-17-9-10-18(25-2)15(13-17)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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 3.90E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)		BDBM50108179
PNG
(9-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C21H30N4O4/c1-28-18-10-9-17(29-11-7-5-3-2-4-6-8-19(26)27)13-15(18)12-16-14-24-21(23)25-20(16)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,26,27)(H4,22,23,24,25)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108173
PNG
(5-(5-Heptyloxy-2-methoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-16-8-9-17(24-2)14(12-16)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108173
PNG
(5-(5-Heptyloxy-2-methoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-16-8-9-17(24-2)14(12-16)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108181
PNG
(5-(2-Methoxy-5-pentyloxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C17H24N4O2/c1-3-4-5-8-23-14-6-7-15(22-2)12(10-14)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108180
PNG
(8-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H28N4O4/c1-27-17-9-8-16(28-10-6-4-2-3-5-7-18(25)26)12-14(17)11-15-13-23-20(22)24-19(15)21/h8-9,12-13H,2-7,10-11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50063990
PNG
(5-((biphenyl-2-ylamino)methyl)furo[2,3-d]pyrimidin...)
Show SMILES Nc1nc(N)c2c(CNc3ccccc3-c3ccccc3)coc2n1
Show InChI InChI=1S/C19H17N5O/c20-17-16-13(11-25-18(16)24-19(21)23-17)10-22-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,22H,10H2,(H4,20,21,23,24)
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n/an/a 7.70E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108178
PNG
(5-(5-Hexyloxy-2-methoxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C18H26N4O2/c1-3-4-5-6-9-24-15-7-8-16(23-2)13(11-15)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50050396
PNG
(6-(Naphthalen-1-ylsulfanylmethyl)-pteridine-2,4-di...)
Show SMILES Nc1nc(N)c2nc(CSc3cccc4ccccc34)cnc2n1
Show InChI InChI=1S/C17H14N6S/c18-15-14-16(23-17(19)22-15)20-8-11(21-14)9-24-13-7-3-5-10-4-1-2-6-12(10)13/h1-8H,9H2,(H4,18,19,20,22,23)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108173
PNG
(5-(5-Heptyloxy-2-methoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-16-8-9-17(24-2)14(12-16)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		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 1.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108179
PNG
(9-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C21H30N4O4/c1-28-18-10-9-17(29-11-7-5-3-2-4-6-8-19(26)27)13-15(18)12-16-14-24-21(23)25-20(16)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,26,27)(H4,22,23,24,25)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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 1.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108180
PNG
(8-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C20H28N4O4/c1-27-17-9-8-16(28-10-6-4-2-3-5-7-18(25)26)12-14(17)11-15-13-23-20(22)24-19(15)21/h8-9,12-13H,2-7,10-11H2,1H3,(H,25,26)(H4,21,22,23,24)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108178
PNG
(5-(5-Hexyloxy-2-methoxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C18H26N4O2/c1-3-4-5-6-9-24-15-7-8-16(23-2)13(11-15)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108175
PNG
(5-(2-Methoxy-5-octyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-17-9-10-18(25-2)15(13-17)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108172
PNG
(6-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-...)
Show SMILES COc1ccc(OCCCCCC(O)=O)cc1Cc1cnc(N)nc1N
Show InChI InChI=1S/C18H24N4O4/c1-25-15-7-6-14(26-8-4-2-3-5-16(23)24)10-12(15)9-13-11-21-18(20)22-17(13)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24)(H4,19,20,21,22)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108181
PNG
(5-(2-Methoxy-5-pentyloxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C17H24N4O2/c1-3-4-5-8-23-14-6-7-15(22-2)12(10-14)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50059929
PNG
(8-(3,4-Dichloro-phenyl)-9H-purine-2,6-diamine | 8-...)
Show SMILES Nc1nc(N)c2[nH]c(nc2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2N6/c12-5-2-1-4(3-6(5)13)9-16-7-8(14)17-11(15)19-10(7)18-9/h1-3H,(H5,14,15,16,17,18,19)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108178
PNG
(5-(5-Hexyloxy-2-methoxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C18H26N4O2/c1-3-4-5-6-9-24-15-7-8-16(23-2)13(11-15)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108175
PNG
(5-(2-Methoxy-5-octyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-17-9-10-18(25-2)15(13-17)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50108177
PNG
(5-(2-Methoxy-5-nonyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C21H32N4O2/c1-3-4-5-6-7-8-9-12-27-18-10-11-19(26-2)16(14-18)13-17-15-24-21(23)25-20(17)22/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,22,23,24,25)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50108177
PNG
(5-(2-Methoxy-5-nonyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C21H32N4O2/c1-3-4-5-6-7-8-9-12-27-18-10-11-19(26-2)16(14-18)13-17-15-24-21(23)25-20(17)22/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,22,23,24,25)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108181
PNG
(5-(2-Methoxy-5-pentyloxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C17H24N4O2/c1-3-4-5-8-23-14-6-7-15(22-2)12(10-14)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108175
PNG
(5-(2-Methoxy-5-octyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-17-9-10-18(25-2)15(13-17)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50108177
PNG
(5-(2-Methoxy-5-nonyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C21H32N4O2/c1-3-4-5-6-7-8-9-12-27-18-10-11-19(26-2)16(14-18)13-17-15-24-21(23)25-20(17)22/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,22,23,24,25)
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n/an/a 5.10E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50108177
PNG
(5-(2-Methoxy-5-nonyloxy-benzyl)-pyrimidine-2,4-dia...)
Show SMILES CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C21H32N4O2/c1-3-4-5-6-7-8-9-12-27-18-10-11-19(26-2)16(14-18)13-17-15-24-21(23)25-20(17)22/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,22,23,24,25)
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n/an/a 8.60E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
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 1.30E+5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver

J Med Chem 45: 233-41 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6CJ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%