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 | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P00374 | - |
- |
Synonyms | Comment | Organism |
---|---|---|
DHFR | - |
Homo sapiens |
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 |