BDBM50028408 (R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::(R)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL265510
SMILES: Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
InChI Key: InChIKey=LTKHPMDRMUCUEB-LJQANCHMSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Thymidylate synthase (Mus musculus) | BDBM50028408 ((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL KEGG MMDB PC cid PC sid UniChem Similars | PubMed | 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 Tested for binding affinity against thymidylate synthase(TS) | J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate Synthase (TS) (Lactobacillus casei) | BDBM50028408 ((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL KEGG MMDB PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 9 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University Curated by ChEMBL | Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 | J Med Chem 48: 5329-36 (2005) Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Homo sapiens (Human)) | BDBM50028408 ((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL KEGG MMDB PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 180 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University Curated by ChEMBL | Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 | J Med Chem 48: 5329-36 (2005) Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Thymidylate synthase (Escherichia coli) | BDBM50028408 ((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...) | PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet | CHEMBL KEGG MMDB PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 90 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University Curated by ChEMBL | Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 | J Med Chem 48: 5329-36 (2005) Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 | |||||||||||
More data for this Ligand-Target Pair |