BDBM18793 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine::CHEMBL129788::WR99210
SMILES: CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChI Key: InChIKey=MJZJYWCQPMNPRM-UHFFFAOYSA-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-Thymidylate Synthase (DHFR-TS) (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | 0.0110 | -14.9 | 0.570 | n/a | n/a | n/a | n/a | 7.0 | 25 |
Mahidol University | Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc... | Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | 0.0200 | -14.6 | 2.30 | n/a | n/a | n/a | n/a | 7.0 | 25 |
Mahidol University | Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc... | Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | 0.0370 | -14.2 | 18 | n/a | n/a | n/a | n/a | 7.0 | 25 |
Mahidol University | Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc... | Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Modena e Reggio Emilia Curated by ChEMBL | Assay Description Inhibition constant against Plasmodium falciparum dihydrofolate reductase | J Med Chem 47: 4258-67 (2004) Checked by Author Article DOI: 10.1021/jm040769c BindingDB Entry DOI: 10.7270/Q2HH6JKZ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program Curated by ChEMBL | Assay Description Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay | Antimicrob Agents Chemother 54: 2603-10 (2010) Article DOI: 10.1128/AAC.01526-09 BindingDB Entry DOI: 10.7270/Q2VX0GQW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | 292 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Science and Technology Development Agency Curated by ChEMBL | Assay Description Inhibition of pyrimethamine-resistant form-2 Plasmodium falciparum N51I, C59R, S108N, I164L, K96N mutant expressed in Escherichia coli BL21(DE3) by M... | Antimicrob Agents Chemother 51: 4356-60 (2007) Article DOI: 10.1128/aac.00577-07 BindingDB Entry DOI: 10.7270/Q2JS9T70 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
East China University of Science and Technology Curated by ChEMBL | Assay Description Inhibition of Plasmodium falciparum DHFR | Bioorg Med Chem 25: 6467-6478 (2017) Article DOI: 10.1016/j.bmc.2017.10.017 BindingDB Entry DOI: 10.7270/Q2D50QJX | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) | PDB MMDB KEGG B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents | PDB Article PubMed | n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
National Science and Technology Development Agency Curated by ChEMBL | Assay Description Inhibition of pyrimethamine-resistant form-2 Plasmodium falciparum N51I, C59R, S108N, I164L, K96N mutant expressed in Escherichia coli BL21(DE3) | Antimicrob Agents Chemother 51: 4356-60 (2007) Article DOI: 10.1128/aac.00577-07 BindingDB Entry DOI: 10.7270/Q2JS9T70 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |