BDBM18788 6-ethyl-5-phenylpyrimidine-2,4-diamine::CHEMBL22148::P20
SMILES: CCc1nc(N)nc(N)c1-c1ccccc1
InChI Key: InChIKey=XREDUPOVEQDQQS-UHFFFAOYSA-N
PDB links: 2 PDB IDs match this monomer. 16 PDB IDs contain this monomer as substructures. 16 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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 |
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Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium vivax (malaria parasite P. vivax)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.0300 | -14.3 | 1.82E+3 | n/a | n/a | n/a | n/a | 7.0 | 25 |
National Center for Genetic Engineering and Biotechnology at Thailand | Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte... | Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant SP21 (Plasmodium vivax (malaria parasite P. vivax)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB B.MOAD GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.0800 | n/a | 1.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology at Thailand | Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte... | Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Inhibition of the wild-type dihydrofolate reductase (DHFR) | J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 2.30 | 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 (docked) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum. | J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum | J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) | J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) | J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 10 | 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 human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis | Bioorg Med Chem 27: (2019) Article DOI: 10.1016/j.bmc.2019.115158 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum | J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum | J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.80E+4 | n/a | n/a | n/a | n/a | 4.5 | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-hexosaminidase subunit alpha (HexA) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | 4.5 | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of human placental HexA using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-hexosaminidase subunit alpha (HexA) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a | 4.5 | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of HexA in normal human fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-hexosaminidase subunit alpha (HexA) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a | 4.5 | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of HexA alpha G269S mutant in ATSD patient fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-hexosaminidase subunit alpha (HexA) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | 7.0 | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of human placental HexA using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-hexosaminidase subunit alpha (HexA) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of human placental HexA using pNPGlcNAc substrate | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL | Assay Description Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1) | J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Beta-hexosaminidase subunit beta (Hex B) (Homo sapiens (Human)) | BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | 7.0 | n/a |
Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada. Curated by ChEMBL | Assay Description Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry | J Med Chem 58: 4483-93 (2015) Article DOI: 10.1021/jm5017895 BindingDB Entry DOI: 10.7270/Q28054CK | |||||||||||
More data for this Ligand-Target Pair |