Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50035742   

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 kinase (Homo sapiens (Human))	BDBM50367702 (CHEMBL606084) Show SMILES Cc1cn(C2C[C@H](O)[C@@H](COP(O)(=O)CP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C21H33N7O25P6/c1-9-3-27(21(33)26-19(9)32)13-2-10(29)11(48-13)4-46-54(34,35)8-55(36,37)50-57(40,41)52-59(44,45)53-58(42,43)51-56(38,39)47-5-12-15(30)16(31)20(49-12)28-7-25-14-17(22)23-6-24-18(14)28/h3,6-7,10-13,15-16,20,29-31H,2,4-5,8H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,22,23,24)(H,26,32,33)/t10-,11+,12+,13?,15+,16+,20?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367698 (CHEMBL604405) Show SMILES Cc1cn(C2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C20H31N7O26P6/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(47-12)4-45-54(33,34)49-56(37,38)51-58(41,42)53-59(43,44)52-57(39,40)50-55(35,36)46-5-11-14(29)15(30)19(48-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12?,14+,15+,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367696 (CHEMBL605435) Show SMILES Cc1cn(C2C[C@H](O)[C@@H](COP(O)(=O)CP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C21H32N7O22P5/c1-9-3-27(21(33)26-19(9)32)13-2-10(29)11(46-13)4-44-51(34,35)8-52(36,37)48-54(40,41)50-55(42,43)49-53(38,39)45-5-12-15(30)16(31)20(47-12)28-7-25-14-17(22)23-6-24-18(14)28/h3,6-7,10-13,15-16,20,29-31H,2,4-5,8H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,22,23,24)(H,26,32,33)/t10-,11+,12+,13?,15+,16+,20?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50366828 (CHEMBL1236157) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367703 (CHEMBL1794614 | CHEMBL603793) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C20H29N7O20P4/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(43-12)4-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-5-11-14(29)15(30)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12?,14+,15+,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367697 (CHEMBL606301) Show SMILES Cc1cn(C2C[C@H](O)[C@@H](COP(O)(=O)CP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C21H31N7O19P4/c1-9-3-27(21(33)26-19(9)32)13-2-10(29)11(44-13)4-42-48(34,35)8-49(36,37)46-51(40,41)47-50(38,39)43-5-12-15(30)16(31)20(45-12)28-7-25-14-17(22)23-6-24-18(14)28/h3,6-7,10-13,15-16,20,29-31H,2,4-5,8H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H2,22,23,24)(H,26,32,33)/t10-,11+,12+,13?,15+,16+,20?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367704 (CHEMBL604419) Show SMILES Cc1cn(C2C[C@H](O)[C@@H](COP(O)(=O)CP(O)(=O)OP(O)(=O)OC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C21H30N7O16P3/c1-9-3-27(21(33)26-19(9)32)13-2-10(29)11(42-13)4-40-45(34,35)8-46(36,37)44-47(38,39)41-5-12-15(30)16(31)20(43-12)28-7-25-14-17(22)23-6-24-18(14)28/h3,6-7,10-13,15-16,20,29-31H,2,4-5,8H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H2,22,23,24)(H,26,32,33)/t10-,11+,12+,13?,15+,16+,20?/m0/s1	PDB MMDB 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+5	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367699 (CHEMBL604420) Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(O)OP(O)(O)OP(O)(O)OP(O)(O)OP(O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H39N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-44,53-57H,1-2H2,(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19?,20?/m1/s1	PDB MMDB 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+6	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair
Thymidylate kinase (Homo sapiens (Human))	BDBM50367701 (CHEMBL605228) Show SMILES Cc1cn(C2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C20H28N7O17P3/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(41-12)4-39-45(33,34)43-47(37,38)44-46(35,36)40-5-11-14(29)15(30)19(42-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12?,14+,15+,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.23E+6	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells				J Med Chem 31: 1305-8 (1988) BindingDB Entry DOI: 10.7270/Q2FT8MNX
					More data for this Ligand-Target Pair