Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50070027'   

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))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Mixed-type inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by dixon-plot method				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))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.80E+4	n/a	n/a	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 dixon-plot method				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))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.30E+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))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.50E+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))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.80E+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))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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
Thymidylate synthase (Homo sapiens (Human))	BDBM50070027 (CHEMBL3407789) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r| Show InChI InChI=1S/C39H63N13O13S/c1-19(2)14-26(50-36(63)24(9-11-29(41)55)47-32(59)22(40)18-66)37(64)51-27(15-20-5-7-21(54)8-6-20)38(65)49-25(10-12-30(42)56)35(62)48-23(4-3-13-45-39(43)44)34(61)52-28(17-53)33(60)46-16-31(57)58/h5-8,19,22-28,53-54,66H,3-4,9-18,40H2,1-2H3,(H2,41,55)(H2,42,56)(H,46,60)(H,47,59)(H,48,62)(H,49,65)(H,50,63)(H,51,64)(H,52,61)(H,57,58)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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