BDBM50011243 2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL171480
SMILES: OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
InChI Key: InChIKey=AOGOUTMDEVCZHA-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 |
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Thymidylate synthase (Homo sapiens (Human)) | BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Parke-Davis Pharmaceutical Research Division Curated by ChEMBL | Assay Description Binding affinity of the compound against thymidylate synthase | J Med Chem 34: 479-85 (1991) BindingDB Entry DOI: 10.7270/Q2RN36SX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Rattus norvegicus (rat)) | BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 2.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research Curated by ChEMBL | Assay Description Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme. | J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Parke-Davis Pharmaceutical Research Division Curated by ChEMBL | Assay Description Binding affinity of the compound against Dihydrofolate reductase | J Med Chem 34: 479-85 (1991) BindingDB Entry DOI: 10.7270/Q2RN36SX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Mus musculus) | BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert Company Curated by ChEMBL | Assay Description The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility | J Med Chem 33: 2045-51 (1990) BindingDB Entry DOI: 10.7270/Q26Q1XVG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate Synthase (TS) (Lactobacillus casei) | BDBM50011243 (2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research Curated by ChEMBL | Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM | J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB | |||||||||||
More data for this Ligand-Target Pair |