BDBM50399276 CHEMBL2180555

SMILES: COc1ccc(C)cc1NC(=O)C(=O)N\N=C\c1ccc(OCC(N)=O)cc1

InChI Key: InChIKey=RZASKRGMEQUGLB-UFFVCSGVSA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50399276   

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 (Homo sapiens (Human))	BDBM50399276 (CHEMBL2180555) Show SMILES COc1ccc(C)cc1NC(=O)C(=O)N\N=C\c1ccc(OCC(N)=O)cc1 Show InChI InChI=1S/C19H20N4O5/c1-12-3-8-16(27-2)15(9-12)22-18(25)19(26)23-21-10-13-4-6-14(7-5-13)28-11-17(20)24/h3-10H,11H2,1-2H3,(H2,20,24)(H,22,25)(H,23,26)/b21-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.12E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry				J Med Chem 55: 10272-6 (2012) Article DOI: 10.1021/jm300850v BindingDB Entry DOI: 10.7270/Q2P2708R
					More data for this Ligand-Target Pair