BDBM50088164 (S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]-benzoylamino}-5-(1H-[1,2,4]triazole-3-sulfonyl)-pentanoic acid::2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]-benzoylamino}-5-(1H-[1,2,4]triazole-3-sulfonyl)-pentanoic acid::CHEMBL55437
SMILES: Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
InChI Key: InChIKey=FIZXILPZWMCMSD-LFQPHHBNSA-N
Data: 3 KI
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) | BDBM50088164 ((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CRC Laboratory Curated by ChEMBL | Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells | Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Mus musculus) | BDBM50088164 ((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.780 | 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 Binding affinity against thymidylate synthase from L1210 mouse leukemia cells | J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Lactobacillus casei) | BDBM50088164 ((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 6.00E+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 Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake | J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM | |||||||||||
More data for this Ligand-Target Pair |