BDBM50190621 CHEMBL3827532::US10870625, Compound 15
SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccc(cc1)C(O)=O
InChI Key: InChIKey=KQGRJTMRAQWNLV-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 (Escherichia coli) | BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | 0.980 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof... | ACS Med Chem Lett 7: 692-6 (2016) BindingDB Entry DOI: 10.7270/Q2DJ5HKK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase (DHFR) (Staphylococcus aureus) | BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB PubMed | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih... | ACS Med Chem Lett 7: 692-6 (2016) BindingDB Entry DOI: 10.7270/Q2DJ5HKK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Staphylococcus aureus) | BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihy... | J Med Chem 59: 6493-500 (2016) Article DOI: 10.1021/acs.jmedchem.6b00688 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | 201 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su... | ACS Med Chem Lett 7: 692-6 (2016) BindingDB Entry DOI: 10.7270/Q2DJ5HKK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | US Patent | n/a | n/a | 870 | n/a | n/a | n/a | n/a | n/a | n/a |
UNIVERSITY OF CONNECTICUT US Patent | Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r... | US Patent US10870625 (2020) | |||||||||||
More data for this Ligand-Target Pair |