BDBM50058401 2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl]-6-ethylpyrimidine::2,4-Diamino-5-{3-[3-[2-(acetyloxy) ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl}-6-ethylpyrimidine::2-benzyl[2-chloro-5-(2,4-diamino-6-ethyl-5-pyrimidinyl)phenylazo]aminoethyl acetate::2-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate::ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER::CHEMBL55764
SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
InChI Key: InChIKey=QKBISNUGIKKCIM-QVIHXGFCSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydrofolate Reductase (DHFR) (Pneumocystis carinii) | BDBM50058401![]() (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Nottingham Curated by ChEMBL | Assay Description In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase | J Med Chem 40: 1886-93 (1997) Article DOI: 10.1021/jm970050n BindingDB Entry DOI: 10.7270/Q2RJ4HK9 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Rattus norvegicus (rat)) | BDBM50058401![]() (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.94E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Nottingham Curated by ChEMBL | Assay Description In vitro inhibitory concentration against rat liver dihydrofolate reductase | J Med Chem 40: 1886-93 (1997) Article DOI: 10.1021/jm970050n BindingDB Entry DOI: 10.7270/Q2RJ4HK9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM50058401![]() (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/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) Article DOI: 10.1021/jm010407u BindingDB Entry DOI: 10.7270/Q2SX6CJ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (DHFR) (Toxoplasma gondii) | BDBM50058401![]() (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) | PDB UniProtKB/SwissProt GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 690 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Nottingham Curated by ChEMBL | Assay Description Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii. | J Med Chem 44: 2555-64 (2001) Article DOI: 10.1021/jm0108698 BindingDB Entry DOI: 10.7270/Q2SX6CHM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Rattus norvegicus (rat)) | BDBM50058401![]() (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.94E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Nottingham Curated by ChEMBL | Assay Description Inhibitory activity against dihydrofolate reductase DHFR in rat liver | J Med Chem 44: 2555-64 (2001) Article DOI: 10.1021/jm0108698 BindingDB Entry DOI: 10.7270/Q2SX6CHM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (DHFR) (Toxoplasma gondii) | BDBM50058401![]() (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) | PDB UniProtKB/SwissProt GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 690 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Nottingham Curated by ChEMBL | Assay Description Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase | J Med Chem 40: 1886-93 (1997) Article DOI: 10.1021/jm970050n BindingDB Entry DOI: 10.7270/Q2RJ4HK9 | |||||||||||
More data for this Ligand-Target Pair |