Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50171511'   

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))	BDBM50171511 ((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.70E+4	n/a	n/a	n/a	n/a	7.4	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4				J Med Chem 48: 5329-36 (2005) Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50171511 ((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.4	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4				J Med Chem 48: 5329-36 (2005) Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50171511 ((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...) Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.70E+5	n/a	n/a	n/a	n/a	7.4	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4				J Med Chem 48: 5329-36 (2005) Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5
					More data for this Ligand-Target Pair