Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50046664'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thymidylate synthase (Homo sapiens (Human))	BDBM50046664 (2,6-Dimethyl-5-(4-nitro-phenylsulfanyl)-3H-quinazo...) Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)[N+]([O-])=O)c2c(=O)[nH]1 Show InChI InChI=1S/C16H13N3O3S/c1-9-3-8-13-14(16(20)18-10(2)17-13)15(9)23-12-6-4-11(5-7-12)19(21)22/h3-8H,1-2H3,(H,17,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human Thymidylate synthase				J Med Chem 36: 733-46 (1993) BindingDB Entry DOI: 10.7270/Q2HM57JF
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50046664 (2,6-Dimethyl-5-(4-nitro-phenylsulfanyl)-3H-quinazo...) Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)[N+]([O-])=O)c2c(=O)[nH]1 Show InChI InChI=1S/C16H13N3O3S/c1-9-3-8-13-14(16(20)18-10(2)17-13)15(9)23-12-6-4-11(5-7-12)19(21)22/h3-8H,1-2H3,(H,17,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human Thymidylate synthase				J Med Chem 36: 733-46 (1993) BindingDB Entry DOI: 10.7270/Q2HM57JF
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50046664 (2,6-Dimethyl-5-(4-nitro-phenylsulfanyl)-3H-quinazo...) Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)[N+]([O-])=O)c2c(=O)[nH]1 Show InChI InChI=1S/C16H13N3O3S/c1-9-3-8-13-14(16(20)18-10(2)17-13)15(9)23-12-6-4-11(5-7-12)19(21)22/h3-8H,1-2H3,(H,17,18,20)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of purified E. coli Thymidylate synthase				J Med Chem 36: 733-46 (1993) BindingDB Entry DOI: 10.7270/Q2HM57JF
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50046664 (2,6-Dimethyl-5-(4-nitro-phenylsulfanyl)-3H-quinazo...) Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)[N+]([O-])=O)c2c(=O)[nH]1 Show InChI InChI=1S/C16H13N3O3S/c1-9-3-8-13-14(16(20)18-10(2)17-13)15(9)23-12-6-4-11(5-7-12)19(21)22/h3-8H,1-2H3,(H,17,18,20)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of purified E. coli Thymidylate synthase				J Med Chem 36: 733-46 (1993) BindingDB Entry DOI: 10.7270/Q2HM57JF
					More data for this Ligand-Target Pair