Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50005778   

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))	BDBM50040857 ((S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-ben...) Show SMILES Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c4)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040861 ((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...) Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040865 ((S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...) Show SMILES Cc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/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	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040860 ((S)-2-({5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]qui...) Show SMILES Cc1nc2ccc3ccc(CNc4ccc(s4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C24H22N4O6S/c1-12-26-16-5-4-14-3-2-13(10-15(14)21(16)23(32)27-12)11-25-19-8-7-18(35-19)22(31)28-17(24(33)34)6-9-20(29)30/h2-5,7-8,10,17,25H,6,9,11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/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	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Homo sapiens (Human))	BDBM50040863 ((S)-2-{4-[(3-Amino-1-oxo-1,2-dihydro-benzo[f]quina...) Show SMILES Nc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C25H23N5O6/c26-25-29-18-8-5-14-2-1-13(11-17(14)21(18)23(34)30-25)12-27-16-6-3-15(4-7-16)22(33)28-19(24(35)36)9-10-20(31)32/h1-8,11,19,27H,9-10,12H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/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	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040859 ((S)-2-{5-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...) Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/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	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 The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040862 ((S)-2-{6-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...) Show SMILES Cc1nc2ccc3ccc(CNc4ccc5c(c4)sn([C@@H](CCC(O)=O)C(O)=O)c5=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C26H22N4O6S/c1-13-28-19-7-4-15-3-2-14(10-18(15)23(19)24(33)29-13)12-27-16-5-6-17-21(11-16)37-30(25(17)34)20(26(35)36)8-9-22(31)32/h2-7,10-11,20,27H,8-9,12H2,1H3,(H,31,32)(H,35,36)(H,28,29,33)/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	PubMed	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 The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					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 The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040864 ((S)-2-{4-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...) Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/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	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair				3D Structure (docked)