Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50158535'   

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))	BDBM50158535 (CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...) Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human recombinant thymidylate synthase				J Med Chem 47: 6893-901 (2004) Article DOI: 10.1021/jm040123k BindingDB Entry DOI: 10.7270/Q2V40W1Z
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50158535 (CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...) Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase				J Med Chem 47: 6893-901 (2004) Article DOI: 10.1021/jm040123k BindingDB Entry DOI: 10.7270/Q2V40W1Z
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50158535 (CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...) Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase				J Med Chem 47: 6893-901 (2004) Article DOI: 10.1021/jm040123k BindingDB Entry DOI: 10.7270/Q2V40W1Z
					More data for this Ligand-Target Pair