BDBM50405654 CHEMBL39674

SMILES: Nc1nc(N)c2c(Cl)c(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1

InChI Key: InChIKey=WGIKIIDKTQBKLQ-UHFFFAOYSA-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 = 50405654   

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)	BDBM50405654 (CHEMBL39674) Show SMILES Nc1nc(N)c2c(Cl)c(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C21H21ClN6O5/c22-17-13(6-5-12-16(17)18(23)28-21(24)27-12)25-9-10-1-3-11(4-2-10)19(31)26-14(20(32)33)7-8-15(29)30/h1-6,14,25H,7-9H2,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)	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	98	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells				J Med Chem 31: 449-54 (1988) BindingDB Entry DOI: 10.7270/Q2DF6SD0
					More data for this Ligand-Target Pair