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 50664893 CC1NC(=O)C(C#N)=C(SCc2ccccc2)S1 InChI=1S/C13H12N2OS2/c1-9-15-12(16)11(7-14)13(18-9)17-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,15,16) BFIALVSRBPCDMI-UHFFFAOYSA-N 50355113 CHEMBL1835581 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Yersinia pestis 15000 ChEMBL 10.1016/j.bmc.2011.08.012 10.7270/Q2W37WQJ 21903402 Tang, M; Odejinmi, SI; Allette, YM; Vankayalapati, H; Lai, K University of Utah http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50355113 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004835&target=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50355113&enzyme=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search 6620994 136361799 CHEMBL1835581 ZINC06721007 1 MTTANQPICPSPAKWPSPAKLNLFLYITGQRADGYHQLQTLFQFLDYGDQLTIEPRDDNQIRLLTPIAGVENEQNLIVRAAKMLQKHPGNTPVPRGADISIDKCLPMGGGLGGGSSNAATVLVALNLLWQCGLTDEQLADLGLTLGADVPVFVRGHAAFAEGIGEKLQPAEPVEKWYLVIHPGVNIPTPIIFSDPELKRNTPIRPLAALLSTPYANDCEPIARKRFREVEQALSWLLEYAPSRLTGTGACVFAEFDTESSARQVLSIAPEWLHGFVARGVNVSPLHRVRSGKIESSERR 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase ISPE_YERPE Q8ZEY1 Q0WFD8 50664894 Cc1ccc(\C=C2/C(=O)ON=C2c2ccccc2)o1 InChI=1S/C15H11NO3/c1-10-7-8-12(18-10)9-13-14(16-19-15(13)17)11-5-3-2-4-6-11/h2-9H,1H3/b13-9- VFAQKHZBOKAOSQ-LCYFTJDESA-N 50355114 CHEMBL1342017 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Yersinia pestis 13000 ChEMBL 10.1016/j.bmc.2011.08.012 10.7270/Q2W37WQJ 21903402 Tang, M; Odejinmi, SI; Allette, YM; Vankayalapati, H; Lai, K University of Utah http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50355114 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004835&target=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50355114&enzyme=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search 699726 136361800 CHEMBL1342017 ZINC12462482 1 MTTANQPICPSPAKWPSPAKLNLFLYITGQRADGYHQLQTLFQFLDYGDQLTIEPRDDNQIRLLTPIAGVENEQNLIVRAAKMLQKHPGNTPVPRGADISIDKCLPMGGGLGGGSSNAATVLVALNLLWQCGLTDEQLADLGLTLGADVPVFVRGHAAFAEGIGEKLQPAEPVEKWYLVIHPGVNIPTPIIFSDPELKRNTPIRPLAALLSTPYANDCEPIARKRFREVEQALSWLLEYAPSRLTGTGACVFAEFDTESSARQVLSIAPEWLHGFVARGVNVSPLHRVRSGKIESSERR 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase ISPE_YERPE Q8ZEY1 Q0WFD8 50664895 O=C1ON=C(\C1=C\c1ccco1)c1ccccc1 InChI=1S/C14H9NO3/c16-14-12(9-11-7-4-8-17-11)13(15-18-14)10-5-2-1-3-6-10/h1-9H/b12-9- XHXFSCFVKOCKSR-XFXZXTDPSA-N 50283498 4-[1-Furan-2-yl-meth-(Z)-ylidene]-3-phenyl-4H-isoxazol-5-one::CHEMBL80658::cid_1834885 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Yersinia pestis 12000 ChEMBL 10.1016/j.bmc.2011.08.012 10.7270/Q2W37WQJ 21903402 Tang, M; Odejinmi, SI; Allette, YM; Vankayalapati, H; Lai, K University of Utah http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50283498 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004835&target=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50283498&enzyme=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search 1834885 104125155 CHEMBL80658 ZINC04482266 1 MTTANQPICPSPAKWPSPAKLNLFLYITGQRADGYHQLQTLFQFLDYGDQLTIEPRDDNQIRLLTPIAGVENEQNLIVRAAKMLQKHPGNTPVPRGADISIDKCLPMGGGLGGGSSNAATVLVALNLLWQCGLTDEQLADLGLTLGADVPVFVRGHAAFAEGIGEKLQPAEPVEKWYLVIHPGVNIPTPIIFSDPELKRNTPIRPLAALLSTPYANDCEPIARKRFREVEQALSWLLEYAPSRLTGTGACVFAEFDTESSARQVLSIAPEWLHGFVARGVNVSPLHRVRSGKIESSERR 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase ISPE_YERPE Q8ZEY1 Q0WFD8 50664896 Clc1ccc(cc1)-c1ccc(C=c2c(=C)[nH]oc2=O)o1 InChI=1S/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8,17H,1H2 NTWARUIGLLLJKX-UHFFFAOYSA-N 50355115 CHEMBL1835595 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Yersinia pestis 13000 ChEMBL 10.1016/j.bmc.2011.08.012 10.7270/Q2W37WQJ 21903402 Tang, M; Odejinmi, SI; Allette, YM; Vankayalapati, H; Lai, K University of Utah http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50355115 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004835&target=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50355115&enzyme=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search 5894477 136361801 CHEMBL1835595 ZINC12413095 1 MTTANQPICPSPAKWPSPAKLNLFLYITGQRADGYHQLQTLFQFLDYGDQLTIEPRDDNQIRLLTPIAGVENEQNLIVRAAKMLQKHPGNTPVPRGADISIDKCLPMGGGLGGGSSNAATVLVALNLLWQCGLTDEQLADLGLTLGADVPVFVRGHAAFAEGIGEKLQPAEPVEKWYLVIHPGVNIPTPIIFSDPELKRNTPIRPLAALLSTPYANDCEPIARKRFREVEQALSWLLEYAPSRLTGTGACVFAEFDTESSARQVLSIAPEWLHGFVARGVNVSPLHRVRSGKIESSERR 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase ISPE_YERPE Q8ZEY1 Q0WFD8 50664897 Oc1ccccc1C1NC(=O)C(C#N)=C(SCc2ccccc2)S1 InChI=1S/C18H14N2O2S2/c19-10-14-16(22)20-17(13-8-4-5-9-15(13)21)24-18(14)23-11-12-6-2-1-3-7-12/h1-9,17,21H,11H2,(H,20,22) CBPDTXHHGBVEIJ-UHFFFAOYSA-N 50355116 CHEMBL493923::US10278929, Compound 22::US11337935, Compound 22 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Yersinia pestis 9000 ChEMBL 10.1016/j.bmc.2011.08.012 10.7270/Q2W37WQJ 21903402 Tang, M; Odejinmi, SI; Allette, YM; Vankayalapati, H; Lai, K University of Utah http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50355116 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004835&target=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50355116&enzyme=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search 3768522 136361802 CHEMBL493923 ZINC01094958 1 MTTANQPICPSPAKWPSPAKLNLFLYITGQRADGYHQLQTLFQFLDYGDQLTIEPRDDNQIRLLTPIAGVENEQNLIVRAAKMLQKHPGNTPVPRGADISIDKCLPMGGGLGGGSSNAATVLVALNLLWQCGLTDEQLADLGLTLGADVPVFVRGHAAFAEGIGEKLQPAEPVEKWYLVIHPGVNIPTPIIFSDPELKRNTPIRPLAALLSTPYANDCEPIARKRFREVEQALSWLLEYAPSRLTGTGACVFAEFDTESSARQVLSIAPEWLHGFVARGVNVSPLHRVRSGKIESSERR 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase ISPE_YERPE Q8ZEY1 Q0WFD8 50664898 C=c1[nH]oc(=O)c1=Cc1ccc(o1)-c1ccccc1 InChI=1S/C15H11NO3/c1-10-13(15(17)19-16-10)9-12-7-8-14(18-12)11-5-3-2-4-6-11/h2-9,16H,1H2 ZCFSAHQSBLHISQ-UHFFFAOYSA-N 50355117 CHEMBL1835608 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Yersinia pestis 6000 ChEMBL 10.1016/j.bmc.2011.08.012 10.7270/Q2W37WQJ 21903402 Tang, M; Odejinmi, SI; Allette, YM; Vankayalapati, H; Lai, K University of Utah http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50355117 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004835&target=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50355117&enzyme=4-diphosphocytidyl-2-C-methyl-D-erythritol+kinase&column=ki&startPg=0&Increment=50&submit=Search 5878712 136361803 CHEMBL1835608 ZINC16161085 1 MTTANQPICPSPAKWPSPAKLNLFLYITGQRADGYHQLQTLFQFLDYGDQLTIEPRDDNQIRLLTPIAGVENEQNLIVRAAKMLQKHPGNTPVPRGADISIDKCLPMGGGLGGGSSNAATVLVALNLLWQCGLTDEQLADLGLTLGADVPVFVRGHAAFAEGIGEKLQPAEPVEKWYLVIHPGVNIPTPIIFSDPELKRNTPIRPLAALLSTPYANDCEPIARKRFREVEQALSWLLEYAPSRLTGTGACVFAEFDTESSARQVLSIAPEWLHGFVARGVNVSPLHRVRSGKIESSERR 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase ISPE_YERPE Q8ZEY1 Q0WFD8