BDBM50004390 2-{4-[(4-Chloro-2-hydroxymethyl-quinolin-6-ylmethyl)-ethyl-amino]-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL329543

SMILES: CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=XTMZVZPWKJRHTQ-QFIPXVFZSA-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 = 50004390   

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)	BDBM50004390 (2-{4-[(4-Chloro-2-hydroxymethyl-quinolin-6-ylmethy...) Show SMILES CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H26ClN3O6/c1-2-29(13-15-3-8-21-19(11-15)20(26)12-17(14-30)27-21)18-6-4-16(5-7-18)24(33)28-22(25(34)35)9-10-23(31)32/h3-8,11-12,22,30H,2,9-10,13-14H2,1H3,(H,28,33)(H,31,32)(H,34,35)/t22-/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	1.05E+3	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