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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'adair' and Initial = 'o'   
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


(Toxoplasma gondii)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.850n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 0.850n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from toxoplasma gondii.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50253581
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-ethylamin...)
Show SMILES CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C19H23N5O2/c1-4-24(11-12-9-14(25-2)6-8-17(12)26-3)13-5-7-16-15(10-13)18(20)23-19(21)22-16/h5-10H,4,11H2,1-3H3,(H4,20,21,22,23)
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n/an/a 0.980n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50253578
PNG
(2,4-Diamino-6-[N-(benzyl)-N-ethylamino]quinazoline...)
Show SMILES CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H19N5/c1-2-22(11-12-6-4-3-5-7-12)13-8-9-15-14(10-13)16(18)21-17(19)20-15/h3-10H,2,11H2,1H3,(H4,18,19,20,21)
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n/an/a 1.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
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



Duquesne University

Curated by ChEMBL


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


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
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 1.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from rat liver.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50029772
PNG
(5-Methyl-6-[(3,4,5-trimethoxy-phenylamino)-methyl]...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


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


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50029772
PNG
(5-Methyl-6-[(3,4,5-trimethoxy-phenylamino)-methyl]...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from rat liver.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50253580
PNG
(2,4-Diamino-6-[N-(beta-naphthyl)-N-ethylamino]quin...)
Show SMILES CCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H21N5/c1-2-26(13-14-7-8-15-5-3-4-6-16(15)11-14)17-9-10-19-18(12-17)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
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n/an/a 2.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50253579
PNG
(2,4-Diamino-6-[N-(alpha-naphthyl)-N-ethylamino]qui...)
Show SMILES CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H21N5/c1-2-26(13-15-8-5-7-14-6-3-4-9-17(14)15)16-10-11-19-18(12-16)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
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n/an/a 2.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50253579
PNG
(2,4-Diamino-6-[N-(alpha-naphthyl)-N-ethylamino]qui...)
Show SMILES CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H21N5/c1-2-26(13-15-8-5-7-14-6-3-4-9-17(14)15)16-10-11-19-18(12-16)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
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n/an/a 2.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from rat liver.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


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


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50253612
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-propylami...)
Show SMILES CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H25N5O2/c1-4-9-25(12-13-10-15(26-2)6-8-18(13)27-3)14-5-7-17-16(11-14)19(21)24-20(22)23-17/h5-8,10-11H,4,9,12H2,1-3H3,(H4,21,22,23,24)
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n/an/a 3.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium avium dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50253578
PNG
(2,4-Diamino-6-[N-(benzyl)-N-ethylamino]quinazoline...)
Show SMILES CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H19N5/c1-2-22(11-12-6-4-3-5-7-12)13-8-9-15-14(10-13)16(18)21-17(19)20-15/h3-10H,2,11H2,1H3,(H4,18,19,20,21)
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n/an/a 4.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
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 4.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50253581
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-ethylamin...)
Show SMILES CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C19H23N5O2/c1-4-24(11-12-9-14(25-2)6-8-17(12)26-3)13-5-7-16-15(10-13)18(20)23-19(21)22-16/h5-10H,4,11H2,1-3H3,(H4,20,21,22,23)
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n/an/a 4.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50253612
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-propylami...)
Show SMILES CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H25N5O2/c1-4-9-25(12-13-10-15(26-2)6-8-18(13)27-3)14-5-7-17-16(11-14)19(21)24-20(22)23-17/h5-8,10-11H,4,9,12H2,1-3H3,(H4,21,22,23,24)
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n/an/a 5.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Toxoplasma gondii)
BDBM50078470
PNG
(6-{[(4-Chloro-phenyl)-methyl-amino]-methyl}-5-meth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN6/c1-9-10(8-23(2)12-5-3-11(17)4-6-12)7-20-15-13(9)14(18)21-16(19)22-15/h3-7H,8H2,1-2H3,(H4,18,19,20,21,22)
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n/an/a 5.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from toxoplasma gondii.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Toxoplasma gondii)
BDBM50078469
PNG
(6-{[(3-Methoxy-phenyl)-methyl-amino]-methyl}-5-met...)
Show SMILES COc1cccc(c1)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C17H20N6O/c1-10-11(8-20-16-14(10)15(18)21-17(19)22-16)9-23(2)12-5-4-6-13(7-12)24-3/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 6.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50253579
PNG
(2,4-Diamino-6-[N-(alpha-naphthyl)-N-ethylamino]qui...)
Show SMILES CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H21N5/c1-2-26(13-15-8-5-7-14-6-3-4-9-17(14)15)16-10-11-19-18(12-16)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
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n/an/a 6.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50253611
PNG
(2,4-Diamino-6-[N-(2,3,5-trichlorobenzyl)-N-ethylam...)
Show SMILES CCN(Cc1cc(Cl)cc(Cl)c1Cl)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H16Cl3N5/c1-2-25(8-9-5-10(18)6-13(19)15(9)20)11-3-4-14-12(7-11)16(21)24-17(22)23-14/h3-7H,2,8H2,1H3,(H4,21,22,23,24)
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n/an/a 6.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50253580
PNG
(2,4-Diamino-6-[N-(beta-naphthyl)-N-ethylamino]quin...)
Show SMILES CCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H21N5/c1-2-26(13-14-7-8-15-5-3-4-6-16(15)11-14)17-9-10-19-18(12-17)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
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n/an/a 7.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50253614
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-cycloprop...)
Show SMILES CCCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H27N5O2/c1-4-5-10-26(13-14-11-16(27-2)7-9-19(14)28-3)15-6-8-18-17(12-15)20(22)25-21(23)24-18/h6-9,11-12H,4-5,10,13H2,1-3H3,(H4,22,23,24,25)
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n/an/a 7.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50029772
PNG
(5-Methyl-6-[(3,4,5-trimethoxy-phenylamino)-methyl]...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)
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n/an/a 7.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from toxoplasma gondii.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Toxoplasma gondii)
BDBM50078466
PNG
(6-[(3-Methoxy-phenylamino)-methyl]-5-methyl-pyrido...)
Show SMILES COc1cccc(NCc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C16H18N6O/c1-9-10(7-19-11-4-3-5-12(6-11)23-2)8-20-15-13(9)14(17)21-16(18)22-15/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)
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n/an/a 7.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Toxoplasma gondii)
BDBM50029772
PNG
(5-Methyl-6-[(3,4,5-trimethoxy-phenylamino)-methyl]...)
Show SMILES COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)
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n/an/a 7.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 7.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from rat liver.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50029766
PNG
(2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYL...)
Show SMILES COc1cc(cc(OC)c1OC)N(C)Cc1cnc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
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n/an/a 7.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


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


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50253579
PNG
(2,4-Diamino-6-[N-(alpha-naphthyl)-N-ethylamino]qui...)
Show SMILES CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H21N5/c1-2-26(13-15-8-5-7-14-6-3-4-9-17(14)15)16-10-11-19-18(12-16)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
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n/an/a 7.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from toxoplasma gondii.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50253612
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-propylami...)
Show SMILES CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H25N5O2/c1-4-9-25(12-13-10-15(26-2)6-8-18(13)27-3)14-5-7-17-16(11-14)19(21)24-20(22)23-17/h5-8,10-11H,4,9,12H2,1-3H3,(H4,21,22,23,24)
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n/an/a 9.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50253614
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-cycloprop...)
Show SMILES CCCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H27N5O2/c1-4-5-10-26(13-14-11-16(27-2)7-9-19(14)28-3)15-6-8-18-17(12-15)20(22)25-21(23)24-18/h6-9,11-12H,4-5,10,13H2,1-3H3,(H4,22,23,24,25)
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n/an/a 9.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50253581
PNG
(2,4-Diamino-6-[N-(2,5-dimethoxybenzyl)-N-ethylamin...)
Show SMILES CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C19H23N5O2/c1-4-24(11-12-9-14(25-2)6-8-17(12)26-3)13-5-7-16-15(10-13)18(20)23-19(21)22-16/h5-10H,4,11H2,1-3H3,(H4,20,21,22,23)
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n/an/a 9.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
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 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)


Article DOI: 10.1021/jm800694g
BindingDB Entry DOI: 10.7270/Q2BP03PT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Toxoplasma gondii)
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 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
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 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from toxoplasma gondii.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(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 11n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from toxoplasma gondii.


J Med Chem 46: 5074-82 (2003)


Article DOI: 10.1021/jm030312n
BindingDB Entry DOI: 10.7270/Q2J38RZ9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(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 11n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
Dihydrofolate reductase


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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)


J Med Chem 42: 2447-55 (1999)


Article DOI: 10.1021/jm990079m
BindingDB Entry DOI: 10.7270/Q2833R62
More data for this
Ligand-Target Pair
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