Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50046657'   

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))	BDBM50046657 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quina...) Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	15	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				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50046657 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quina...) Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	16	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				3D Structure (crystal)
Thymidylate synthase (Escherichia coli)	BDBM50046657 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quina...) Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	49	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)	BDBM50046657 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quina...) Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	140	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