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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50007448   
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))
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
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 15n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
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
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
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 42n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50063482
PNG
(5-[3-(3,4,5-Trimethoxy-phenyl)-propyl]-6,7-dihydro...)
Show SMILES COc1cc(CCCC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O3/c1-24-14-9-11(10-15(25-2)17(14)26-3)5-4-6-12-7-8-13-16(12)18(20)23-19(21)22-13/h9-10,12H,4-8H2,1-3H3,(H4,20,21,22,23)
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n/an/a 140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50063482
PNG
(5-[3-(3,4,5-Trimethoxy-phenyl)-propyl]-6,7-dihydro...)
Show SMILES COc1cc(CCCC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O3/c1-24-14-9-11(10-15(25-2)17(14)26-3)5-4-6-12-7-8-13-16(12)18(20)23-19(21)22-13/h9-10,12H,4-8H2,1-3H3,(H4,20,21,22,23)
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n/an/a 220n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 390n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50063481
PNG
(5-[2-(3,4,5-Trimethoxy-phenyl)-ethyl]-6,7-dihydro-...)
Show SMILES COc1cc(CCC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C18H24N4O3/c1-23-13-8-10(9-14(24-2)16(13)25-3)4-5-11-6-7-12-15(11)17(19)22-18(20)21-12/h8-9,11H,4-7H2,1-3H3,(H4,19,20,21,22)
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n/an/a 510n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50063482
PNG
(5-[3-(3,4,5-Trimethoxy-phenyl)-propyl]-6,7-dihydro...)
Show SMILES COc1cc(CCCC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O3/c1-24-14-9-11(10-15(25-2)17(14)26-3)5-4-6-12-7-8-13-16(12)18(20)23-19(21)22-13/h9-10,12H,4-8H2,1-3H3,(H4,20,21,22,23)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50063481
PNG
(5-[2-(3,4,5-Trimethoxy-phenyl)-ethyl]-6,7-dihydro-...)
Show SMILES COc1cc(CCC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C18H24N4O3/c1-23-13-8-10(9-14(24-2)16(13)25-3)4-5-11-6-7-12-15(11)17(19)22-18(20)21-12/h8-9,11H,4-7H2,1-3H3,(H4,19,20,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50063481
PNG
(5-[2-(3,4,5-Trimethoxy-phenyl)-ethyl]-6,7-dihydro-...)
Show SMILES COc1cc(CCC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C18H24N4O3/c1-23-13-8-10(9-14(24-2)16(13)25-3)4-5-11-6-7-12-15(11)17(19)22-18(20)21-12/h8-9,11H,4-7H2,1-3H3,(H4,19,20,21,22)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
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
Compound was tested for inhibition activity against Dihydrofolate reductase in toxoplasma gondii (T. gondii)


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
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 1.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against Dihydrofolate reductase in pneumocystis carinii (P. carinii).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)
BDBM50063483
PNG
(5-(3,4,5-Trimethoxy-benzyl)-6,7-dihydro-5H-cyclope...)
Show SMILES COc1cc(CC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C17H22N4O3/c1-22-12-7-9(8-13(23-2)15(12)24-3)6-10-4-5-11-14(10)16(18)21-17(19)20-11/h7-8,10H,4-6H2,1-3H3,(H4,18,19,20,21)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50063483
PNG
(5-(3,4,5-Trimethoxy-benzyl)-6,7-dihydro-5H-cyclope...)
Show SMILES COc1cc(CC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C17H22N4O3/c1-22-12-7-9(8-13(23-2)15(12)24-3)6-10-4-5-11-14(10)16(18)21-17(19)20-11/h7-8,10H,4-6H2,1-3H3,(H4,18,19,20,21)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50063483
PNG
(5-(3,4,5-Trimethoxy-benzyl)-6,7-dihydro-5H-cyclope...)
Show SMILES COc1cc(CC2CCc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C17H22N4O3/c1-22-12-7-9(8-13(23-2)15(12)24-3)6-10-4-5-11-14(10)16(18)21-17(19)20-11/h7-8,10H,4-6H2,1-3H3,(H4,18,19,20,21)
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n/an/a 6.90E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
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
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).


J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)