BDBM50443313 CHEMBL3088233

SMILES: O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N

InChI Key: InChIKey=OREWPGOEPAQSRB-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50443313   

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 (TS) (Pneumocystis carinii)	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair