BDBM50408875 CHEMBL57549

SMILES: CCC[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1

InChI Key: InChIKey=CNEZQNRZOPCDHP-SDVJBAMBSA-N

Data: 1 KI

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 = 50408875   

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)	BDBM50408875 (CHEMBL57549) Show SMILES CCC[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1 Show InChI InChI=1S/C32H35N9O5/c1-4-6-24(29-37-39-40-38-29)35-28(42)14-12-25(32(45)46)36-30(43)19-7-10-21(11-8-19)41(15-5-2)27-13-9-20-16-26-23(17-22(20)27)31(44)34-18(3)33-26/h2,7-8,10-11,16-17,24-25,27H,4,6,9,12-15H2,1,3H3,(H,35,42)(H,36,43)(H,45,46)(H,33,34,44)(H,37,38,39,40)/t24-,25+,27?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.60	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