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 50523303 COc1ccc(cc1)S(=O)(=O)NN(C(=O)Oc1ccccc1OC)c1ccccc1 InChI=1S/C21H20N2O6S/c1-27-17-12-14-18(15-13-17)30(25,26)22-23(16-8-4-3-5-9-16)21(24)29-20-11-7-6-10-19(20)28-2/h3-15,22H,1-2H3 VLQUNHYJVZXCED-UHFFFAOYSA-N 50197516 CHEMBL3961576 Prostaglandin E synthase >10000 ChEMBL 10.1016/j.bmcl.2016.09.070 10.7270/Q2W097WN 27720548 Park, EB; Kim, KJ; Jeong, HR; Lee, JK; Kim, HJ; Lee, HH; Lim, JW; Shin, JS; Koeberle, A; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50197516 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50197516&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 134155790 375977837 CHEMBL3961576 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 50523307 Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc2CCCc2c1 InChI=1S/C22H19ClN2O4S/c23-18-10-13-21(14-11-18)30(27,28)25(24-19-7-2-1-3-8-19)22(26)29-20-12-9-16-5-4-6-17(16)15-20/h1-3,7-15,24H,4-6H2 DEFZOWRYMRTWHT-UHFFFAOYSA-N 50197521 CHEMBL3922351 Prostaglandin E synthase 550 ChEMBL 10.1016/j.bmcl.2016.09.070 10.7270/Q2W097WN 27720548 Park, EB; Kim, KJ; Jeong, HR; Lee, JK; Kim, HJ; Lee, HH; Lim, JW; Shin, JS; Koeberle, A; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50197521 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50197521&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 134140189 375977840 CHEMBL3922351 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 50523308 CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3 KTDZCOWXCWUPEO-UHFFFAOYSA-N 50029593 CHEMBL7162::N-(2-(cyclohexyloxy)-4-nitrophenyl)methanesulfonamide::N-(2-Cyclohexyloxy-4-nitro-phenyl)-methanesulfonamide::N-(2-Cyclohexyloxy-4-nitro-phenyl)-methanesulfonamide(NS-398)::N-[2-(cyclohexyloxy)-4-nitrophenyl]methane sulfonamide::N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide::N-{2-(cyclohexyloxy)-4-[hydroxy(oxido)amino]phenyl}methanesulfonamide::NS-398::NS398 Prostaglandin E synthase 7.0 ChEMBL 10.1016/j.bmcl.2016.09.070 10.7270/Q2W097WN 27720548 Park, EB; Kim, KJ; Jeong, HR; Lee, JK; Kim, HJ; Lee, HH; Lim, JW; Shin, JS; Koeberle, A; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50029593 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50029593&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search NS4 4553 103938654 73458 CHEMBL7162 ZINC03791739 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 50523312 Clc1ccc(cc1)S(=O)(=O)NN(C(=O)Oc1ccc2CCCc2c1)c1ccccc1 InChI=1S/C22H19ClN2O4S/c23-18-10-13-21(14-11-18)30(27,28)24-25(19-7-2-1-3-8-19)22(26)29-20-12-9-16-5-4-6-17(16)15-20/h1-3,7-15,24H,4-6H2 BLYXIKWGNOINFG-UHFFFAOYSA-N 50197520 CHEMBL3921251 Prostaglandin E synthase 790 ChEMBL 10.1016/j.bmcl.2016.09.070 10.7270/Q2W097WN 27720548 Park, EB; Kim, KJ; Jeong, HR; Lee, JK; Kim, HJ; Lee, HH; Lim, JW; Shin, JS; Koeberle, A; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50197520 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50197520&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 134139182 375977839 CHEMBL3921251 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 50523315 COc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccccc1OC InChI=1S/C21H20N2O6S/c1-27-17-12-14-18(15-13-17)30(25,26)23(22-16-8-4-3-5-9-16)21(24)29-20-11-7-6-10-19(20)28-2/h3-15,22H,1-2H3 ZQUXMBZWIDYSOY-UHFFFAOYSA-N 50197518 CHEMBL3747171 Prostaglandin E synthase 690 ChEMBL 10.1016/j.bmcl.2016.09.070 10.7270/Q2W097WN 27720548 Park, EB; Kim, KJ; Jeong, HR; Lee, JK; Kim, HJ; Lee, HH; Lim, JW; Shin, JS; Koeberle, A; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50197518 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50197518&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 127041850 375977838 CHEMBL3747171 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 50523316 COc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1 InChI=1S/C27H24N2O6S/c1-33-23-16-18-26(19-17-23)36(31,32)29(28-22-10-6-3-7-11-22)27(30)35-25-14-12-24(13-15-25)34-20-21-8-4-2-5-9-21/h2-19,28H,20H2,1H3 BMTQTIXCIMFTIQ-UHFFFAOYSA-N 50135226 CHEMBL3747473 Prostaglandin E synthase 60 ChEMBL 10.1016/j.bmcl.2016.09.070 10.7270/Q2W097WN 27720548 Park, EB; Kim, KJ; Jeong, HR; Lee, JK; Kim, HJ; Lee, HH; Lim, JW; Shin, JS; Koeberle, A; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50135226 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50135226&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 127038624 336951772 CHEMBL3747473 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 50542058 Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(c3)C(F)(F)F)c3OCCOc3c12 InChI=1S/C24H16ClF5N4O3/c1-34-19-17(32-23(34)33-18-15(25)3-2-4-16(18)27)10-14(20-21(19)37-6-5-36-20)22(35)31-13-8-11(24(28,29)30)7-12(26)9-13/h2-4,7-10H,5-6H2,1H3,(H,31,35)(H,32,33) HOTSVKDMIYWWIY-UHFFFAOYSA-N 50207323 CHEMBL3897959 Prostaglandin E synthase >10000 ChEMBL 10.1016/j.bmcl.2016.10.079 10.7270/Q2XK8HJ8 27865703 Muthukaman, N; Deshmukh, S; Sarode, N; Tondlekar, S; Tambe, M; Pisal, D; Shaikh, M; Kattige, VG; Honnegowda, S; Karande, V; Kulkarni, A; Jadhav, SB; Mahat, MYA; Gudi, GS; Khairatkar-Joshi, N; Gharat, LA Glenmark Pharmaceuticals Limited http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50207323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50207323&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 71766070 375981592 CHEMBL3897959 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51110718 COc1ccc(C\C=C\CCCCc2ccc(O)cc2)cc1OC InChI=1S/C21H26O3/c1-23-20-15-12-18(16-21(20)24-2)9-7-5-3-4-6-8-17-10-13-19(22)14-11-17/h5,7,10-16,22H,3-4,6,8-9H2,1-2H3/b7-5+ WEUBYUXOOVDPJD-FNORWQNLSA-N 50453466 CHEMBL4218509 Prostaglandin E synthase 1700 ChEMBL 10.1016/j.bmcl.2017.12.046 10.7270/Q23B62QH 29290543 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453466 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453466&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 145968247 433922078 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51110719 COc1ccc(CCCCCCCc2ccccc2O)cc1OC InChI=1S/C21H28O3/c1-23-20-15-14-17(16-21(20)24-2)10-6-4-3-5-7-11-18-12-8-9-13-19(18)22/h8-9,12-16,22H,3-7,10-11H2,1-2H3 QWLVQLPCZHNZOT-UHFFFAOYSA-N 50453467 CHEMBL4210116 Prostaglandin E synthase 17000 ChEMBL 10.1016/j.bmcl.2017.12.046 10.7270/Q23B62QH 29290543 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453467 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453467&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 145964525 433922079 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51110720 COc1ccc(C\C=C\Cc2ccc(OC)cc2)cc1 InChI=1S/C18H20O2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16/h3-4,7-14H,5-6H2,1-2H3/b4-3+ XSGBMQQNCRIMDD-ONEGZZNKSA-N 50453468 CHEMBL4205849 Prostaglandin E synthase 12000 ChEMBL 10.1016/j.bmcl.2017.12.046 10.7270/Q23B62QH 29290543 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453468 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453468&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 12249918 433922080 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51110721 COc1ccc(CCCCCCCc2ccc(O)cc2)cc1OC InChI=1S/C21H28O3/c1-23-20-15-12-18(16-21(20)24-2)9-7-5-3-4-6-8-17-10-13-19(22)14-11-17/h10-16,22H,3-9H2,1-2H3 OHZGDEBISOBPKP-UHFFFAOYSA-N 50453469 CHEMBL4213574 Prostaglandin E synthase 29000 ChEMBL 10.1016/j.bmcl.2017.12.046 10.7270/Q23B62QH 29290543 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453469 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453469&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 145967248 433922081 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253853 Cc1c(CCC(O)=O)cccc1NC(=O)[C@H](C1CCCC1)c1ccc(cc1)-c1cncc(Cl)c1 InChI=1S/C28H29ClN2O3/c1-18-19(13-14-26(32)33)7-4-8-25(18)31-28(34)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(29)17-30-16-23/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,31,34)(H,32,33)/t27-/m1/s1 LUWOXMQWGOWQSN-HHHXNRCGSA-N 314833 (−) (R) 3-[3-({[4-(5-Chloropyridin-3-yl)phenyl](cyclopentyl)acetyl}amino)-2-methylphenyl]propanoic acid::US10172814, Example 17 Prostaglandin E synthase 765 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=314833 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=314833&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 121417226 383541655 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253882 Cc1cncc(c1)-c1ccc(cc1)C(C1CCCC1)C(=O)Nc1cccc(CCC(O)=O)c1C InChI=1S/C29H32N2O3/c1-19-16-25(18-30-17-19)22-10-12-24(13-11-22)28(23-6-3-4-7-23)29(34)31-26-9-5-8-21(20(26)2)14-15-27(32)33/h5,8-13,16-18,23,28H,3-4,6-7,14-15H2,1-2H3,(H,31,34)(H,32,33) YZJMHVHSNRSMQJ-UHFFFAOYSA-N 314837 (R/S) 3-[3- ({Cyclopentyl[4-(5- methylpyridin-3-yl)- phenyl]acetyl}amino)-2- methylphenyl]propanoic acid::US10172814, Example 21 Prostaglandin E synthase 818 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=314837 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=314837&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 121417260 383541659 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253883 C[C@H](CC(O)=O)c1cccc(NC(=O)[C@@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28+/m1/s1 ZMPUWAPOGIXWRT-WRHNGFHOSA-N 50512724 CHEMBL4456039 Prostaglandin E synthase 3080 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512724 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512724&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 121417251 440721306 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253884 C[C@@H](CC(O)=O)c1cccc(NC(=O)[C@@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28-/m0/s1 ZMPUWAPOGIXWRT-JMQGSBJISA-N 50512725 CHEMBL4537349 Prostaglandin E synthase 12600 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512725 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512725&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 121417176 440721307 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253885 CC[C@@H](CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(CC)c2)c1C InChI=1S/C32H38N2O3/c1-4-22-17-27(20-33-19-22)24-13-15-26(16-14-24)31(25-9-6-7-10-25)32(37)34-29-12-8-11-28(21(29)3)23(5-2)18-30(35)36/h8,11-17,19-20,23,25,31H,4-7,9-10,18H2,1-3H3,(H,34,37)(H,35,36)/t23-,31?/m0/s1 YCZXGDRTZAULOW-YNBNEFOKSA-N 50512717 CHEMBL4435689 Prostaglandin E synthase 203 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512717 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512717&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 155511272 440721299 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253886 CC[C@@H](CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(CC(C)C)c2)c1C InChI=1S/C34H42N2O3/c1-5-25(19-32(37)38)30-11-8-12-31(23(30)4)36-34(39)33(27-9-6-7-10-27)28-15-13-26(14-16-28)29-18-24(17-22(2)3)20-35-21-29/h8,11-16,18,20-22,25,27,33H,5-7,9-10,17,19H2,1-4H3,(H,36,39)(H,37,38)/t25-,33?/m0/s1 OYYPUWHVMWNOPI-CPMFFWQLSA-N 50512726 CHEMBL4459950 Prostaglandin E synthase 84 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512726 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512726&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 155527581 440721308 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253904 C[C@@H](CC(O)=O)c1cccc(NC(=O)[C@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28+/m0/s1 ZMPUWAPOGIXWRT-XDBZFTIUSA-N 50512716 CHEMBL4439662 Prostaglandin E synthase 584 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512716 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512716&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 121417168 440721298 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253905 CC(C)Cc1cncc(c1)-c1ccc(cc1)C(C1CCCC1)C(=O)Nc1cccc(CCC(O)=O)c1C InChI=1S/C32H38N2O3/c1-21(2)17-23-18-28(20-33-19-23)25-11-13-27(14-12-25)31(26-7-4-5-8-26)32(37)34-29-10-6-9-24(22(29)3)15-16-30(35)36/h6,9-14,18-21,26,31H,4-5,7-8,15-17H2,1-3H3,(H,34,37)(H,35,36) STCYPKHHZKEGMK-UHFFFAOYSA-N 50512718 CHEMBL4524932 Prostaglandin E synthase 191 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512718 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512718&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 132223628 440721300 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51253911 C[C@H](CC(O)=O)c1cccc(NC(=O)[C@H](C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)/t18-,28-/m1/s1 ZMPUWAPOGIXWRT-KWMCUTETSA-N 50512715 CHEMBL4443717 Prostaglandin E synthase 339 ChEMBL 10.1016/j.bmcl.2019.07.007 10.7270/Q2FX7DTB 31362919 Koppitz, M; Bräuer, N; Ter Laak, A; Irlbacher, H; Rotgeri, A; Coelho, AM; Walter, D; Steinmeyer, A; Zollner, TM; Peters, M; Nagel, J Bayer AG http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50512715 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50512715&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 121416984 440721297 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51409873 Clc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1 InChI=1S/C26H21ClN2O5S/c27-21-11-17-25(18-12-21)35(31,32)29(28-22-9-5-2-6-10-22)26(30)34-24-15-13-23(14-16-24)33-19-20-7-3-1-4-8-20/h1-18,28H,19H2 JTRIZQWMYZHDES-UHFFFAOYSA-N 50569442 CHEMBL4864480 Prostaglandin E synthase 60 ChEMBL 10.1016/j.bmcl.2021.127992 10.7270/Q20R9T5S 33775835 Kim, M; Kim, G; Kang, M; Ko, D; Nam, Y; Moon, CS; Kang, HM; Shin, JS; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50569442 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50569442&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 164621698 471059587 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5 51409874 Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1 InChI=1S/C27H22ClNO5S/c28-23-11-17-26(18-12-23)35(31,32)29(19-21-7-3-1-4-8-21)27(30)34-25-15-13-24(14-16-25)33-20-22-9-5-2-6-10-22/h1-18H,19-20H2 LMMVXVMJWKBZQV-UHFFFAOYSA-N 50569444 CHEMBL4848472 Prostaglandin E synthase 340 ChEMBL 10.1016/j.bmcl.2021.127992 10.7270/Q20R9T5S 33775835 Kim, M; Kim, G; Kang, M; Ko, D; Nam, Y; Moon, CS; Kang, HM; Shin, JS; Werz, O; Lee, KT; Lee, JY Kyung Hee University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50569444 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007183&target=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50569444&enzyme=Prostaglandin+E+synthase&column=ki&startPg=0&Increment=50&submit=Search 142429611 471059589 1 MPSPGLVMESGQVLPAFLLCSTLLVIKMYAVAVITGQMRLRKKAFANPEDALKRGGLQYYRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPLIAWIHFLVVLTGRVVHTVAYLGKLNPRLRSGAYVLAQFSCFSMALQILWEVAHHL Prostaglandin E synthase PTGES_MOUSE Q9JM51 Q3T9C5