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Literature summary for 1.5.1.3 extracted from

  • Garro Martinez, J.; Andrada, M.; Vega-Hissi, E.; Garibotto, F.; Nogueras, M.; Rodri­guez, R.; Cobo, J.; Enriz, R.; Estrada, M.
    Dihydrofolate reductase inhibitors a quantitative structure-activity relationship study using 2D-QSAR and 3D-QSAR methods (2017), Med. Chem. Res., 26, 247-261 .
No PubMed abstract available

Inhibitors

Inhibitors Comment Organism Structure
2-amino-6-(4-bromophenyl)-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
-
Homo sapiens
2-amino-8-(1,3-benzodioxol-5-yl)-9-phenyl-1,9-dihydro-6H-purin-6-one synthesis, overview Homo sapiens
2-amino-8-(2-hydroxyphenyl)-9-phenyl-9H-purin-6-ol
-
Homo sapiens
2-amino-8-(4-methylphenyl)-9-phenyl-9H-purin-6-ol
-
Homo sapiens
2-amino-9-phenyl-8-(3,4,5-trimethoxyphenyl)-9H-purin-6-ol
-
Homo sapiens
2-amino-9-phenyl-8-[4-(propan-2-yl)phenyl]-9H-purin-6-ol
-
Homo sapiens
2-[(E)-([2-amino-4-methoxy-6-(phenylamino)pyrimidin-5-yl]imino)methyl]phenol synthesis, overview Homo sapiens
5-ethyl-6-(phenylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
5-ethyl-6-[(4-methoxyphenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
5-ethyl-6-[(4-nitrophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
5-ethyl-6-[(naphthalen-1-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
5-ethyl-6-[(naphthalen-2-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
5-ethyl-6-[(quinolin-8-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
5-[(E)-benzylideneamino]-6-methoxy-N4-phenylpyrimidine-2,4-diamine
-
Homo sapiens
6-methoxy-5-[(E)-[(4-methylphenyl)methylidene]amino]-N~4~-phenylpyrimidine-2,4-diamine
-
Homo sapiens
6-methoxy-N~4~-phenyl-5-[(E)-[(pyridin-4-yl)methylidene]amino]pyrimidine-2,4-diamine
-
Homo sapiens
6-methoxy-N~4~-phenyl-5-[(E)-[[4-(trifluoromethyl)phenyl]methylidene]amino]pyrimidine-2,4-diamine
-
Homo sapiens
6-[(2,4-dichlorophenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
6-[(2,5-dimethoxyphenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
6-[(2,6-dimethylphenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
6-[(3,4-dichlorophenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
6-[(4-bromophenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
-
Homo sapiens
additional information quantitative structure-activity relationship study of enzyme inhibitors using 2D-QSAR and 3D-QSAR models and methods, algorithms and method development and evaluation, overview. The biological activities pf the inhibitor molecules are correctly predicted by all the quantitative activity-structure relationship models, molecular docking study. Structures of the 23 DHFR inhibitors are obtained from molecular dynamics calculations using the human DHFR as the starting structure, PDB ID 2W3M Homo sapiens
N-(4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl)glutamic acid
-
Homo sapiens
N-[3-[[2-[(2,4-diaminopyrimidin-5-yl)amino]ethyl](methyl)amino]prop-2-ynoyl]glutamic acid
-
Homo sapiens
N-[4-[(2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoyl]glutamic acid
-
Homo sapiens
N-[4-[(2,4-diamino-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoyl]glutamic acid
-
Homo sapiens
N-[4-[[(2E)-2-[(2,4-diaminopyrimidin-5-yl)imino]ethyl](methyl)amino]benzoyl]glutamic acid
-
Homo sapiens
N-[4-[[2-[(2,4-diaminopyrimidin-5-yl)amino]ethyl](methyl)amino]benzoyl]glutamic acid
-
Homo sapiens
triaminopyrimidine
-
Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens P00374
-
-

Synonyms

Synonyms Comment Organism
DHFR
-
Homo sapiens

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.000022
-
pH and temperature not specified in the publication Homo sapiens N-(4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl)glutamic acid
0.000066
-
pH and temperature not specified in the publication Homo sapiens N-[4-[(2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoyl]glutamic acid
0.00021
-
pH and temperature not specified in the publication Homo sapiens N-[4-[(2,4-diamino-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoyl]glutamic acid
0.0006
-
pH and temperature not specified in the publication Homo sapiens N-[4-[[2-[(2,4-diaminopyrimidin-5-yl)amino]ethyl](methyl)amino]benzoyl]glutamic acid
0.0013
-
pH and temperature not specified in the publication Homo sapiens N-[3-[[2-[(2,4-diaminopyrimidin-5-yl)amino]ethyl](methyl)amino]prop-2-ynoyl]glutamic acid
0.0014
-
pH and temperature not specified in the publication Homo sapiens 6-[(2,4-dichlorophenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0014
-
pH and temperature not specified in the publication Homo sapiens 5-ethyl-6-[(quinolin-8-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0016
-
pH and temperature not specified in the publication Homo sapiens N-[4-[[(2E)-2-[(2,4-diaminopyrimidin-5-yl)imino]ethyl](methyl)amino]benzoyl]glutamic acid
0.0027
-
pH and temperature not specified in the publication Homo sapiens 6-[(4-bromophenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0028
-
pH and temperature not specified in the publication Homo sapiens 6-[(3,4-dichlorophenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0029
-
pH and temperature not specified in the publication Homo sapiens 5-ethyl-6-[(naphthalen-1-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0029
-
pH and temperature not specified in the publication Homo sapiens 5-ethyl-6-[(4-methoxyphenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0058
-
pH and temperature not specified in the publication Homo sapiens 5-ethyl-6-[(4-nitrophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0058
-
pH and temperature not specified in the publication Homo sapiens 6-[(2,5-dimethoxyphenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.006
-
pH and temperature not specified in the publication Homo sapiens 5-ethyl-6-[(naphthalen-2-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.018
-
pH and temperature not specified in the publication Homo sapiens 5-ethyl-6-(phenylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0208
-
pH and temperature not specified in the publication Homo sapiens 2-amino-8-(1,3-benzodioxol-5-yl)-9-phenyl-1,9-dihydro-6H-purin-6-one
0.0279
-
pH and temperature not specified in the publication Homo sapiens 2-amino-8-(4-methylphenyl)-9-phenyl-9H-purin-6-ol
0.032
-
pH and temperature not specified in the publication Homo sapiens 6-[(2,6-dimethylphenyl)sulfanyl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
0.0438
-
pH and temperature not specified in the publication Homo sapiens 2-amino-9-phenyl-8-[4-(propan-2-yl)phenyl]-9H-purin-6-ol
0.0494
-
pH and temperature not specified in the publication Homo sapiens 2-amino-9-phenyl-8-(3,4,5-trimethoxyphenyl)-9H-purin-6-ol
0.0529
-
pH and temperature not specified in the publication Homo sapiens 2-[(E)-([2-amino-4-methoxy-6-(phenylamino)pyrimidin-5-yl]imino)methyl]phenol
0.0545
-
pH and temperature not specified in the publication Homo sapiens 2-amino-6-(4-bromophenyl)-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
0.0631
-
pH and temperature not specified in the publication Homo sapiens 6-methoxy-N~4~-phenyl-5-[(E)-[(pyridin-4-yl)methylidene]amino]pyrimidine-2,4-diamine
0.0645
-
pH and temperature not specified in the publication Homo sapiens 6-methoxy-N~4~-phenyl-5-[(E)-[[4-(trifluoromethyl)phenyl]methylidene]amino]pyrimidine-2,4-diamine
0.066
-
pH and temperature not specified in the publication Homo sapiens 6-methoxy-5-[(E)-[(4-methylphenyl)methylidene]amino]-N~4~-phenylpyrimidine-2,4-diamine
0.068
-
pH and temperature not specified in the publication Homo sapiens 5-[(E)-benzylideneamino]-6-methoxy-N4-phenylpyrimidine-2,4-diamine
0.0771
-
pH and temperature not specified in the publication Homo sapiens 2-amino-8-(2-hydroxyphenyl)-9-phenyl-9H-purin-6-ol