Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50011506   

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 (Mus musculus)	BDBM50107343 ((4-Chloro-butyl)-methyl-phosphoramidic acid 5-(5-f...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCc1ccc(o1)[N+]([O-])=O Show InChI InChI=1S/C19H25ClFN4O10P/c1-23(7-3-2-6-20)36(31,32-10-12-4-5-16(34-12)25(29)30)33-11-15-14(26)8-17(35-15)24-9-13(21)18(27)22-19(24)28/h4-5,9,14-15,17,26H,2-3,6-8,10-11H2,1H3,(H,22,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50340678 (1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in L1210 mouse leukemia cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107341 ((4-Chloro-butyl)-methyl-phosphoramidic acid 1,4-di...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCC1=CC(=O)c2ccccc2C1=O |t:30| Show InChI InChI=1S/C25H28ClFN3O9P/c1-29(9-5-4-8-26)40(36,37-13-15-10-19(31)16-6-2-3-7-17(16)23(15)33)38-14-21-20(32)11-22(39-21)30-12-18(27)24(34)28-25(30)35/h2-3,6-7,10,12,20-22,32H,4-5,8-9,11,13-14H2,1H3,(H,28,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in L1210 mouse leukemia cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50340678 (1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107341 ((4-Chloro-butyl)-methyl-phosphoramidic acid 1,4-di...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCC1=CC(=O)c2ccccc2C1=O |t:30| Show InChI InChI=1S/C25H28ClFN3O9P/c1-29(9-5-4-8-26)40(36,37-13-15-10-19(31)16-6-2-3-7-17(16)23(15)33)38-14-21-20(32)11-22(39-21)30-12-18(27)24(34)28-25(30)35/h2-3,6-7,10,12,20-22,32H,4-5,8-9,11,13-14H2,1H3,(H,28,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107343 ((4-Chloro-butyl)-methyl-phosphoramidic acid 5-(5-f...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCc1ccc(o1)[N+]([O-])=O Show InChI InChI=1S/C19H25ClFN4O10P/c1-23(7-3-2-6-20)36(31,32-10-12-4-5-16(34-12)25(29)30)33-11-15-14(26)8-17(35-15)24-9-13(21)18(27)22-19(24)28/h4-5,9,14-15,17,26H,2-3,6-8,10-11H2,1H3,(H,22,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in L1210 mouse leukemia cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107341 ((4-Chloro-butyl)-methyl-phosphoramidic acid 1,4-di...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCC1=CC(=O)c2ccccc2C1=O |t:30| Show InChI InChI=1S/C25H28ClFN3O9P/c1-29(9-5-4-8-26)40(36,37-13-15-10-19(31)16-6-2-3-7-17(16)23(15)33)38-14-21-20(32)11-22(39-21)30-12-18(27)24(34)28-25(30)35/h2-3,6-7,10,12,20-22,32H,4-5,8-9,11,13-14H2,1H3,(H,28,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in wild type LM cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50340678 (1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in wild type LM cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107343 ((4-Chloro-butyl)-methyl-phosphoramidic acid 5-(5-f...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCc1ccc(o1)[N+]([O-])=O Show InChI InChI=1S/C19H25ClFN4O10P/c1-23(7-3-2-6-20)36(31,32-10-12-4-5-16(34-12)25(29)30)33-11-15-14(26)8-17(35-15)24-9-13(21)18(27)22-19(24)28/h4-5,9,14-15,17,26H,2-3,6-8,10-11H2,1H3,(H,22,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in wild type LM cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107343 ((4-Chloro-butyl)-methyl-phosphoramidic acid 5-(5-f...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCc1ccc(o1)[N+]([O-])=O Show InChI InChI=1S/C19H25ClFN4O10P/c1-23(7-3-2-6-20)36(31,32-10-12-4-5-16(34-12)25(29)30)33-11-15-14(26)8-17(35-15)24-9-13(21)18(27)22-19(24)28/h4-5,9,14-15,17,26H,2-3,6-8,10-11H2,1H3,(H,22,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in thymidine kinase deficient LM cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50340678 (1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in thymidine kinase deficient LM cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50107341 ((4-Chloro-butyl)-methyl-phosphoramidic acid 1,4-di...) Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCC1=CC(=O)c2ccccc2C1=O |t:30| Show InChI InChI=1S/C25H28ClFN3O9P/c1-29(9-5-4-8-26)40(36,37-13-15-10-19(31)16-6-2-3-7-17(16)23(15)33)38-14-21-20(32)11-22(39-21)30-12-18(27)24(34)28-25(30)35/h2-3,6-7,10,12,20-22,32H,4-5,8-9,11,13-14H2,1H3,(H,28,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Thymidylate synthase inhibition in thymidine kinase deficient LM cells after 2 h treatment				J Med Chem 44: 4475-80 (2001) BindingDB Entry DOI: 10.7270/Q2HM57R4
					More data for this Ligand-Target Pair