Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50005911   

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))	BDBM50042378 (2-[4-(3-Amino-1-oxo-1,2,5,6-tetrahydro-benzo[f]qui...) Show SMILES Nc1nc2CCc3ccc(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C24H23N5O8S/c25-24-27-17-8-4-12-3-7-15(11-16(12)20(17)22(33)28-24)38(36,37)29-14-5-1-13(2-6-14)21(32)26-18(23(34)35)9-10-19(30)31/h1-3,5-7,11,18,29H,4,8-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/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	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040858 ((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...) Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/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	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042375 (2-[4-(3-Methyl-1-oxo-1,2,5,6-tetrahydro-benzo[f]qu...) Show SMILES Cc1nc2CCc3ccc(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H24N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-4,6-8,12,20,29H,5,9-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/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	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50230985 (CHEMBL306705) Show SMILES Nc1nc(O)c2c(ccc3ccc(Br)cc23)n1 Show InChI InChI=1S/C12H8BrN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,(H3,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo...				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042382 (2-[4-(3-Amino-1-oxo-1,2,5,6-tetrahydro-benzo[f]qui...) Show SMILES Nc1nc2CCc3cc(ccc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C24H23N5O8S/c25-24-27-17-8-3-13-11-15(6-7-16(13)20(17)22(33)28-24)38(36,37)29-14-4-1-12(2-5-14)21(32)26-18(23(34)35)9-10-19(30)31/h1-2,4-7,11,18,29H,3,8-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/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	PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042380 (2-[4-(3-Amino-8-bromo-1-oxo-1,2,5,6-tetrahydro-ben...) Show SMILES Nc1nc2CCc3cc(Br)c(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C24H22BrN5O8S/c25-15-9-12-3-6-16-20(22(34)29-24(26)28-16)14(12)10-18(15)39(37,38)30-13-4-1-11(2-5-13)21(33)27-17(23(35)36)7-8-19(31)32/h1-2,4-5,9-10,17,30H,3,6-8H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t17-/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	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50231342 (CHEMBL118750) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc2ccc3nc(N)nc(O)c3c2c1)C(O)=O Show InChI InChI=1S/C24H21N5O8S/c25-24-27-17-8-4-12-1-5-14(11-16(12)20(17)22(33)28-24)29-38(36,37)15-6-2-13(3-7-15)21(32)26-18(23(34)35)9-10-19(30)31/h1-8,11,18,29H,9-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/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	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo...				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042376 (2-{[4-(3-Amino-1-oxo-1,2,5,6-tetrahydro-benzo[f]qu...) Show SMILES Nc1nc2CCc3cc(ccc3-c2c(=O)[nH]1)S(=O)(=O)N(CC#C)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C27H25N5O8S/c1-2-13-32(17-6-3-15(4-7-17)24(35)29-21(26(37)38)11-12-22(33)34)41(39,40)18-8-9-19-16(14-18)5-10-20-23(19)25(36)31-27(28)30-20/h1,3-4,6-9,14,21H,5,10-13H2,(H,29,35)(H,33,34)(H,37,38)(H3,28,30,31,36)/t21-/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	PubMed	660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042381 (3-Methyl-2H-benzo[f]quinazolin-1-one | CHEMBL41889...) Show SMILES Cc1nc2ccc3ccccc3c2c(=O)[nH]1 Show InChI InChI=1S/C13H10N2O/c1-8-14-11-7-6-9-4-2-3-5-10(9)12(11)13(16)15-8/h2-7H,1H3,(H,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042383 (3-Amino-5,6-dihydro-2H-benzo[f]quinazolin-1-one | ...) Show SMILES Nc1nc2CCc3ccccc3-c2c(=O)[nH]1 Show InChI InChI=1S/C12H11N3O/c13-12-14-9-6-5-7-3-1-2-4-8(7)10(9)11(16)15-12/h1-4H,5-6H2,(H3,13,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042373 (2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazoli...) Show SMILES Cc1nc2ccc3c(cccc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H22N4O8S/c1-13-26-18-10-9-16-17(22(18)24(33)27-13)3-2-4-20(16)38(36,37)29-15-7-5-14(6-8-15)23(32)28-19(25(34)35)11-12-21(30)31/h2-10,19,29H,11-12H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t19-/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	PubMed	7.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042377 (3-Amino-8-bromo-5,6-dihydro-2H-benzo[f]quinazolin-...) Show SMILES Nc1nc2CCc3cc(Br)ccc3-c2c(=O)[nH]1 Show InChI InChI=1S/C12H10BrN3O/c13-7-2-3-8-6(5-7)1-4-9-10(8)11(17)16-12(14)15-9/h2-3,5H,1,4H2,(H3,14,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50231341 (CHEMBL116508) Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(NS(=O)(=O)c2cc3ccc4nc(N)nc(O)c4c3cc2Br)cc1)C(O)=O Show InChI InChI=1S/C24H20BrN5O8S/c25-15-10-14-12(3-6-16-20(14)22(34)29-24(26)28-16)9-18(15)39(37,38)30-13-4-1-11(2-5-13)21(33)27-17(23(35)36)7-8-19(31)32/h1-6,9-10,17,30H,7-8H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t17-/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	1.64E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo...				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042374 (2-{Methyl-[4-(3-methyl-1-oxo-1,2,5,6-tetrahydro-be...) Show SMILES CN(c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)S(=O)(=O)c1ccc2CCc3nc(C)[nH]c(=O)c3-c2c1 Show InChI InChI=1S/C26H26N4O8S/c1-14-27-20-10-6-15-5-9-18(13-19(15)23(20)25(34)28-14)39(37,38)30(2)17-7-3-16(4-8-17)24(33)29-21(26(35)36)11-12-22(31)32/h3-5,7-9,13,21H,6,10-12H2,1-2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/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	PubMed	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50042379 (3-Methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one |...) Show SMILES Cc1nc2CCc3ccccc3-c2c(=O)[nH]1 Show InChI InChI=1S/C13H12N2O/c1-8-14-11-7-6-9-4-2-3-5-10(9)12(11)13(16)15-8/h2-5H,6-7H2,1H3,(H,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.56E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair