BDBM50004381 2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-pentanedioic acid; hydrochloride ; hydrate::CHEMBL545485

SMILES: Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1

InChI Key: InChIKey=MLTFJEQJVPKPTJ-NRFANRHFSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50004381   

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)	BDBM50004381 (2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-...) Show SMILES Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1 Show InChI InChI=1S/C25H22ClFN4O5/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(28)29-20)15-4-5-16(19(27)11-15)24(34)30-21(25(35)36)7-8-23(32)33/h1,3-6,10-12,21H,7-9,13H2,(H2,28,29)(H,30,34)(H,32,33)(H,35,36)/t21-/m0/s1	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	48	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 35: 2761-8 (1992) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair