Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50070033'   

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))	BDBM50070033 (CHEMBL3407791) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070033 (CHEMBL3407791) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070033 (CHEMBL3407791) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50070033 (CHEMBL3407791) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C45H64N10O15/c1-22(2)36(43(67)52-31(20-34(48)59)40(64)53-32(21-56)42(66)49-28(45(69)70)15-17-35(60)61)55-44(68)37(23(3)4)54-41(65)30(19-25-10-12-26(57)13-11-25)51-39(63)29(18-24-8-6-5-7-9-24)50-38(62)27(46)14-16-33(47)58/h5-13,22-23,27-32,36-37,56-57H,14-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,66)(H,50,62)(H,51,63)(H,52,67)(H,53,64)(H,54,65)(H,55,68)(H,60,61)(H,69,70)/t27-,28-,29-,30-,31-,32-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibition of His-tagged human thymidylate synthase L198A mutant after 1 hr by UV-visible spectrophotometry				J Med Chem 58: 1012-8 (2015) Article DOI: 10.1021/jm5011176 BindingDB Entry DOI: 10.7270/Q2N87CH6
					More data for this Ligand-Target Pair