Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'mcintee' and Initial = 'ej'   

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
Low molecular weight phosphotyrosine protein phosphatase (Homo sapiens (Human))	BDBM50118216 ((4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl di...) Show SMILES Cc1ncc(COP(O)(O)=O)c(C=O)c1O Show InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Saint John's University Curated by ChEMBL					Assay Description Competitive inhibition of LMW-PTP isoform A (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127342 BindingDB Entry DOI: 10.7270/Q2FJ2MBV
					More data for this Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta (Homo sapiens (Human))	BDBM50441456 (CHEMBL1369374) Show SMILES OC(=O)c1nc2nc(Cl)c(Cl)nc2[nH]1 Show InChI InChI=1S/C6H2Cl2N4O2/c7-1-2(8)10-4-3(9-1)11-5(12-4)6(13)14/h(H,13,14)(H,9,10,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Saint John's University Curated by ChEMBL					Assay Description Noncompetitive inhibition of human GST-tagged LMW-PTP-B expressed in Escherichia coli JM 109 cells using p-nitrophenyl phosphate as substrate after 1...				Bioorg Med Chem Lett 23: 5912-4 (2013) Article DOI: 10.1016/j.bmcl.2013.08.079 BindingDB Entry DOI: 10.7270/Q2377B50
					More data for this Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta (Homo sapiens (Human))	BDBM50441457 (CHEMBL1358072) Show SMILES CC(=O)Nc1c(C)cc(OCC(O)=O)cc1C Show InChI InChI=1S/C12H15NO4/c1-7-4-10(17-6-11(15)16)5-8(2)12(7)13-9(3)14/h4-5H,6H2,1-3H3,(H,13,14)(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.32E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Saint John's University Curated by ChEMBL					Assay Description Noncompetitive inhibition of human GST-tagged LMW-PTP-B expressed in Escherichia coli JM 109 cells using p-nitrophenyl phosphate as substrate after 1...				Bioorg Med Chem Lett 23: 5912-4 (2013) Article DOI: 10.1016/j.bmcl.2013.08.079 BindingDB Entry DOI: 10.7270/Q2377B50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50002692 ((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the inhibition of the compound towards HIV-reverse transcriptase				Bioorg Med Chem Lett 5: 1819-1824 (1995) Article DOI: 10.1016/0960-894X(95)00302-A BindingDB Entry DOI: 10.7270/Q23T9H64
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Mus musculus)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50369176 (CHEMBL1791078) Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50369176 (CHEMBL1791078) Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	890	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50369176 (CHEMBL1791078) Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					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	Article PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50369176 (CHEMBL1791078) Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50369176 (CHEMBL1791078) Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					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	Article PubMed	n/a	n/a	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50060161 ((S)-2-{[3-Azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O Show InChI InChI=1S/C20H25N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(34-17)11-33-35(30,31)24-15(19(28)32-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)(H2,24,30,31)/t14?,15-,16?,17?/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the inhibition of the compound towards HIV-reverse transcriptase				Bioorg Med Chem Lett 5: 1819-1824 (1995) Article DOI: 10.1016/0960-894X(95)00302-A BindingDB Entry DOI: 10.7270/Q23T9H64
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50060160 ((S)-2-[[3-Azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-...) Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O Show InChI InChI=1S/C25H29N8O8P/c1-15-13-33(25(36)29-23(15)34)22-11-19(30-32-27)21(41-22)14-40-42(37,39-9-5-8-26)31-20(24(35)38-2)10-16-12-28-18-7-4-3-6-17(16)18/h3-4,6-7,12-13,19-22,28H,5,9-11,14H2,1-2H3,(H,31,37)(H,29,34,36)/t19?,20-,21?,22?,42?/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the inhibition of the compound towards HIV-reverse transcriptase				Bioorg Med Chem Lett 5: 1819-1824 (1995) Article DOI: 10.1016/0960-894X(95)00302-A BindingDB Entry DOI: 10.7270/Q23T9H64
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50060162 ((S)-2-[[3-Azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O Show InChI InChI=1S/C23H28N7O8P/c1-15-13-30(23(33)26-21(15)31)20-12-17(27-29-25)19(38-20)14-37-39(34,36-10-6-9-24)28-18(22(32)35-2)11-16-7-4-3-5-8-16/h3-5,7-8,13,17-20H,6,10-12,14H2,1-2H3,(H,28,34)(H,26,31,33)/t17?,18-,19?,20?,39?/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the inhibition of the compound towards HIV-reverse transcriptase				Bioorg Med Chem Lett 5: 1819-1824 (1995) Article DOI: 10.1016/0960-894X(95)00302-A BindingDB Entry DOI: 10.7270/Q23T9H64
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50213275 (CHEMBL2021382) Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H26N7O8P/c1-12-10-29(22(32)25-20(12)30)19-8-16(26-28-23)18(37-19)11-36-38(33,34)27-17(21(31)35-2)7-13-9-24-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,24H,7-8,11H2,1-2H3,(H,25,30,32)(H2,27,33,34)/t16-,17-,18+,19+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the inhibition of the compound towards HIV-reverse transcriptase				Bioorg Med Chem Lett 5: 1819-1824 (1995) Article DOI: 10.1016/0960-894X(95)00302-A BindingDB Entry DOI: 10.7270/Q23T9H64
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM) .				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM) .				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50369176 (CHEMBL1791078) Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair