Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50070034'   

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))	BDBM50070034 (CHEMBL3407792) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r| Show InChI InChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+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))	BDBM50070034 (CHEMBL3407792) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r| Show InChI InChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+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 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))	BDBM50070034 (CHEMBL3407792) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r| Show InChI InChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.80E+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))	BDBM50070034 (CHEMBL3407792) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r| Show InChI InChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.88E+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))	BDBM50070034 (CHEMBL3407792) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O |r| Show InChI InChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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