Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50022736'   

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))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r| Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r| Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Competitive inhibition of the human thymidylate synthase at 600 uM of [dUMP]				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r| Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r| Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Competitive inhibition of the human thymidylate synthase at 600 uM as Ki(slope) of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair