Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50070035'   

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))	BDBM50070035 (CHEMBL3407793) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/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	4.00E+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))	BDBM50070035 (CHEMBL3407793) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/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	5.70E+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))	BDBM50070035 (CHEMBL3407793) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/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	6.20E+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))	BDBM50070035 (CHEMBL3407793) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/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
Thymidylate synthase (Homo sapiens (Human))	BDBM50070035 (CHEMBL3407793) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C40H63N9O15/c1-18(2)13-25(35(58)47-28(17-51)40(63)64)44-34(57)24(11-12-30(54)55)43-37(60)27(16-50)46-36(59)26(15-29(42)53)45-38(61)31(19(3)4)49-39(62)32(20(5)6)48-33(56)23(41)14-21-7-9-22(52)10-8-21/h7-10,18-20,23-28,31-32,50-52H,11-17,41H2,1-6H3,(H2,42,53)(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,48,56)(H,49,62)(H,54,55)(H,63,64)/t23-,24-,25-,26-,27-,28-,31-,32-/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 F59A 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