Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50035710   

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))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,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	37	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))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,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	230	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 28 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
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))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,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	350	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 28 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	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
Thymidylate synthase (Homo sapiens (Human))	BDBM50022737 (2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...) Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,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	1.00E+3	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))	BDBM50022735 (2-[4-(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrim...) Show SMILES Cc1nc(N)nc(O)c1N(CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C29H37N8O14P/c1-14-23(26(43)34-28(30)32-14)36(9-8-31-17-4-2-15(3-5-17)24(41)33-18(27(44)45)6-7-22(39)40)11-16-12-37(29(46)35-25(16)42)21-10-19(38)20(51-21)13-50-52(47,48)49/h2-5,12,18-21,31,38H,6-11,13H2,1H3,(H,33,41)(H,39,40)(H,44,45)(H,35,42,46)(H2,47,48,49)(H3,30,32,34,43)/t18?,19-,20+,21+/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	1.18E+3	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))	BDBM50022735 (2-[4-(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrim...) Show SMILES Cc1nc(N)nc(O)c1N(CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C29H37N8O14P/c1-14-23(26(43)34-28(30)32-14)36(9-8-31-17-4-2-15(3-5-17)24(41)33-18(27(44)45)6-7-22(39)40)11-16-12-37(29(46)35-25(16)42)21-10-19(38)20(51-21)13-50-52(47,48)49/h2-5,12,18-21,31,38H,6-11,13H2,1H3,(H,33,41)(H,39,40)(H,44,45)(H,35,42,46)(H2,47,48,49)(H3,30,32,34,43)/t18?,19-,20+,21+/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	7.30E+3	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