BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 50657264 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(F)c(=O)[nH]c1=O 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)/p-2/t5-,6+,7+/m0/s1 HFEKDTCAMMOLQP-RRKCRQDMSA-L 50351763 CHEMBL1823492 Thymidylate synthase ThyA Mycobacterium tuberculosis 570 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351763 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351763&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 22876879 136358449 CHEMBL1823492 C04242 ZINC03875881 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657272 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(C=CC#N)c(=O)[nH]c1=O InChI=1S/C12H14N3O8P/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h1-2,5,8-10,16H,4,6H2,(H,14,17,18)(H2,19,20,21)/p-2/t8-,9+,10+/m0/s1 BOBJSVJSCXBKSH-IVZWLZJFSA-L 50351759 CHEMBL1823493 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351759 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351759&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930777 136358445 CHEMBL1823493 ZINC72105113 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657273 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(-c2ccc(F)cc2)c(=O)[nH]c1=O InChI=1S/C15H16FN2O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24)/p-2/t11-,12+,13+/m0/s1 LKLITVJJIOINHG-YNEHKIRRSA-L 50351762 CHEMBL1823494 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351762 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351762&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930780 136358448 CHEMBL1823494 ZINC72105072 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657274 COc1cccc(c1)-c1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C16H19N2O9P/c1-25-10-4-2-3-9(5-10)11-7-18(16(21)17-15(11)20)14-6-12(19)13(27-14)8-26-28(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2/t12-,13+,14+/m0/s1 AGVBMXSLNQECMG-BFHYXJOUSA-L 50351768 CHEMBL1823495 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351768 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351768&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930785 136358454 CHEMBL1823495 ZINC72106424 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657275 CCCCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C21H33N2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-16-14-23(21(26)22-20(16)25)19-13-17(24)18(31-19)15-30-32(27,28)29/h14,17-19,24H,2-10,13,15H2,1H3,(H,22,25,26)(H2,27,28,29)/p-2/t17-,18+,19+/m0/s1 DTKDXCHFEYRNCI-IPMKNSEASA-L 50351767 CHEMBL1823496 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351767 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351767&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930784 136358453 CHEMBL1823496 ZINC72106329 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657276 CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O InChI=1S/C21H33N2O9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-23(21(27)22-19(15)26)20-18(25)17(24)16(32-20)14-31-33(28,29)30/h13,16-18,20,24-25H,2-10,14H2,1H3,(H,22,26,27)(H2,28,29,30)/p-2/t16-,17-,18+,20-/m1/s1 HZILVFYAMVIYHP-FTEYMNFISA-L 50351769 CHEMBL1823497 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351769 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351769&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930786 136358455 CHEMBL1823497 ZINC72106498 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657277 CCCCNC(=O)CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C20H30N3O9P/c1-2-3-10-21-17(25)9-7-5-4-6-8-14-12-23(20(27)22-19(14)26)18-11-15(24)16(32-18)13-31-33(28,29)30/h12,15-16,18,24H,2-5,7,9-11,13H2,1H3,(H,21,25)(H,22,26,27)(H2,28,29,30)/p-2/t15-,16+,18+/m0/s1 NHDCBVNZDJRUFT-LZLYRXPVSA-L 50351760 CHEMBL1823498 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351760 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351760&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930778 136358446 CHEMBL1823498 ZINC72106570 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657278 CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O InChI=1S/C20H30N3O10P/c1-2-3-10-21-15(24)9-7-5-4-6-8-13-11-23(20(28)22-18(13)27)19-17(26)16(25)14(33-19)12-32-34(29,30)31/h11,14,16-17,19,25-26H,2-5,7,9-10,12H2,1H3,(H,21,24)(H,22,27,28)(H2,29,30,31)/p-2/t14-,16-,17+,19-/m1/s1 CELNHSZCHNLKKO-VYCZESIESA-L 50351770 CHEMBL1823499 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351770 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351770&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930787 136358456 CHEMBL1823499 ZINC72105248 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657279 CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C20H30N3O9P/c1-2-3-4-5-6-9-17(25)21-10-7-8-14-12-23(20(27)22-19(14)26)18-11-15(24)16(32-18)13-31-33(28,29)30/h12,15-16,18,24H,2-6,9-11,13H2,1H3,(H,21,25)(H,22,26,27)(H2,28,29,30)/p-2/t15-,16+,18+/m0/s1 BTDQDKXRWXMBKV-LZLYRXPVSA-L 50351764 CHEMBL1823500 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351764 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351764&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930781 136358450 CHEMBL1823500 C16236 ZINC72106332 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657280 CCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C18H26N3O9P/c1-2-3-4-7-15(23)19-8-5-6-12-10-21(18(25)20-17(12)24)16-9-13(22)14(30-16)11-29-31(26,27)28/h10,13-14,16,22H,2-4,7-9,11H2,1H3,(H,19,23)(H,20,24,25)(H2,26,27,28)/p-2/t13-,14+,16+/m0/s1 GXNVKWFHCDPRKH-SQWLQELKSA-L 50351761 CHEMBL1823501 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351761 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351761&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930779 136358447 CHEMBL1823501 ZINC72106807 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657281 CCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C16H22N3O9P/c1-2-4-13(21)17-6-3-5-10-8-19(16(23)18-15(10)22)14-7-11(20)12(28-14)9-27-29(24,25)26/h8,11-12,14,20H,2,4,6-7,9H2,1H3,(H,17,21)(H,18,22,23)(H2,24,25,26)/p-2/t11-,12+,14+/m0/s1 DAFJYMDAGHTDPZ-OUCADQQQSA-L 50351766 CHEMBL1823502 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351766 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351766&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930783 136358452 CHEMBL1823502 ZINC72104753 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657282 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(C#CCNC(=O)Cc2ccccc2)c(=O)[nH]c1=O InChI=1S/C20H22N3O9P/c24-15-10-18(32-16(15)12-31-33(28,29)30)23-11-14(19(26)22-20(23)27)7-4-8-21-17(25)9-13-5-2-1-3-6-13/h1-3,5-6,11,15-16,18,24H,8-10,12H2,(H,21,25)(H,22,26,27)(H2,28,29,30)/p-2/t15-,16+,18+/m0/s1 NEHAEJIQJBTCIL-LZLYRXPVSA-L 50351758 CHEMBL1823503 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351758 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351758&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930776 136358444 CHEMBL1823503 ZINC72104767 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657283 CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C19H30N3O10PS/c1-2-3-4-5-6-10-34(29,30)20-9-7-8-14-12-22(19(25)21-18(14)24)17-11-15(23)16(32-17)13-31-33(26,27)28/h12,15-17,20,23H,2-6,9-11,13H2,1H3,(H,21,24,25)(H2,26,27,28)/p-2/t15-,16+,17+/m0/s1 IRZNYKQPPOUTKS-GVDBMIGSSA-L 50351771 CHEMBL1823504 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351771 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351771&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930788 136358457 CHEMBL1823504 ZINC72106558 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044 50657284 CCCCCCNC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O InChI=1S/C19H29N4O9P/c1-2-3-4-5-8-20-18(26)21-9-6-7-13-11-23(19(27)22-17(13)25)16-10-14(24)15(32-16)12-31-33(28,29)30/h11,14-16,24H,2-5,8-10,12H2,1H3,(H2,20,21,26)(H,22,25,27)(H2,28,29,30)/p-2/t14-,15+,16+/m0/s1 BNANMMGYWDFCPP-ARFHVFGLSA-L 50351765 CHEMBL1823505 Thymidylate synthase ThyA Mycobacterium tuberculosis >50000 ChEMBL 10.1021/jm2004688 10.7270/Q24J0FG1 21657202 Kogler, M; Vanderhoydonck, B; De Jonghe, S; Rozenski, J; Van Belle, K; Herman, J; Louat, T; Parchina, A; Sibley, C; Lescrinier, E; Herdewijn, P Katholieke Universiteit Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50351765 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004819&target=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50351765&enzyme=Thymidylate+synthase+ThyA&column=ki&startPg=0&Increment=50&submit=Search 91930782 136358451 CHEMBL1823505 ZINC72106419 1 MTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELLWFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLRTDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIASYALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFEYTYEDIVVKNYDPHPAIKAPVAV 3QJ7,4FOA,4FOG,4FOX,4FQS Thymidylate synthase ThyA TYSY_MYCTU P9WFR9 L0TD99 O33306 P67044