BDBM50444516 CHEMBL3099580

SMILES: Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1

InChI Key: InChIKey=RURPYDOTPJEGPP-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50444516   

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
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50444516 (CHEMBL3099580) Show SMILES Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1 Show InChI InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analys...				ACS Med Chem Lett 4: 1148-1151 (2013) Article DOI: 10.1021/ml400208v BindingDB Entry DOI: 10.7270/Q2FJ2J7P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50444516 (CHEMBL3099580) Show SMILES Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1 Show InChI InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	481	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis				ACS Med Chem Lett 4: 1148-1151 (2013) Article DOI: 10.1021/ml400208v BindingDB Entry DOI: 10.7270/Q2FJ2J7P
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50444516 (CHEMBL3099580) Show SMILES Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1 Show InChI InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	481	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis				ACS Med Chem Lett 4: 1148-1151 (2013) Article DOI: 10.1021/ml400208v BindingDB Entry DOI: 10.7270/Q2FJ2J7P
					More data for this Ligand-Target Pair