BDBM50004376 2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL328173

SMILES: Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1

InChI Key: InChIKey=YOXMRAIRGIPQCC-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 = 50004376   

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)	BDBM50004376 (2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-...) Show SMILES Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C25H23ClN4O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	96	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