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 51086110 Cc1nc(N=Nc2ccc(cc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28) PNFZSRRRZNXSMF-UHFFFAOYSA-N 85043 CAS_149017-66-3::CHEMBL69234::NSC_6093163::PPADS P2X purinoceptor 1 Mus musculus 99 ChEMBL 10.1016/j.ejmech.2013.10.026 10.7270/Q2M61MQH 24246730 Cho, JH; Jung, KY; Jung, Y; Kim, MH; Ko, H; Park, CS; Kim, YC Gwangju Institute of Science and Technology (GIST) http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=85043 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=85043&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 5478935 136351143 CHEMBL69234 ZINC18247107 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51086131 COc1ccc(CCc2nc(C)c(O)c(C(O)=O)c2C(O)=O)cc1 InChI=1S/C17H17NO6/c1-9-15(19)14(17(22)23)13(16(20)21)12(18-9)8-5-10-3-6-11(24-2)7-4-10/h3-4,6-7,19H,5,8H2,1-2H3,(H,20,21)(H,22,23) CWFOFIFVKUHVGE-UHFFFAOYSA-N 50444425 CHEMBL3091607 P2X purinoceptor 1 Mus musculus 446 ChEMBL 10.1016/j.ejmech.2013.10.026 10.7270/Q2M61MQH 24246730 Cho, JH; Jung, KY; Jung, Y; Kim, MH; Ko, H; Park, CS; Kim, YC Gwangju Institute of Science and Technology (GIST) http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444425 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50444425&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 54590935 194942321 CHEMBL3091607 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51086134 Cc1nc(CCc2ccccc2)c(C(O)=O)c(C(O)=O)c1O InChI=1S/C16H15NO5/c1-9-14(18)13(16(21)22)12(15(19)20)11(17-9)8-7-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3,(H,19,20)(H,21,22) KKYVRXLPMBWXMS-UHFFFAOYSA-N 50444420 CHEMBL3091605 P2X purinoceptor 1 Mus musculus 645 ChEMBL 10.1016/j.ejmech.2013.10.026 10.7270/Q2M61MQH 24246730 Cho, JH; Jung, KY; Jung, Y; Kim, MH; Ko, H; Park, CS; Kim, YC Gwangju Institute of Science and Technology (GIST) http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444420 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50444420&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 54590854 194942316 CHEMBL3091605 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51086137 Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25) NPBWMMRUXMTIRC-UHFFFAOYSA-N 50102295 4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethyl-pyridin-2-ylazo)-benzoic acid::CHEMBL119235 P2X purinoceptor 1 Mus musculus 30 ChEMBL 10.1016/j.ejmech.2013.10.026 10.7270/Q2M61MQH 24246730 Cho, JH; Jung, KY; Jung, Y; Kim, MH; Ko, H; Park, CS; Kim, YC Gwangju Institute of Science and Technology (GIST) http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50102295 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50102295&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 3RD 6258690 103998835 CHEMBL119235 ZINC04392984 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51086138 Cc1nc(\C=C\c2ccccc2)c(C(O)=O)c(C(O)=O)c1O InChI=1S/C16H13NO5/c1-9-14(18)13(16(21)22)12(15(19)20)11(17-9)8-7-10-5-3-2-4-6-10/h2-8,18H,1H3,(H,19,20)(H,21,22)/b8-7+ UXEIPHRTFRCYLJ-BQYQJAHWSA-N 50444418 CHEMBL3091606 P2X purinoceptor 1 Mus musculus 768 ChEMBL 10.1016/j.ejmech.2013.10.026 10.7270/Q2M61MQH 24246730 Cho, JH; Jung, KY; Jung, Y; Kim, MH; Ko, H; Park, CS; Kim, YC Gwangju Institute of Science and Technology (GIST) http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444418 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50444418&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 54590936 194942314 CHEMBL3091606 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51086139 Cc1nc(CCc2ccc(cc2)C(O)=O)c(C(O)=O)c(C(O)=O)c1O InChI=1S/C17H15NO7/c1-8-14(19)13(17(24)25)12(16(22)23)11(18-8)7-4-9-2-5-10(6-3-9)15(20)21/h2-3,5-6,19H,4,7H2,1H3,(H,20,21)(H,22,23)(H,24,25) VJIHHWLYLHVKCJ-UHFFFAOYSA-N 50444432 CHEMBL3091610 P2X purinoceptor 1 Mus musculus 267 ChEMBL 10.1016/j.ejmech.2013.10.026 10.7270/Q2M61MQH 24246730 Cho, JH; Jung, KY; Jung, Y; Kim, MH; Ko, H; Park, CS; Kim, YC Gwangju Institute of Science and Technology (GIST) http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444432 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50444432&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 54590937 194942328 CHEMBL3091610 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51061581 Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCC(O)=O)c(C=O)c1O InChI=1S/C17H15N3O6/c1-9-15(24)13(8-21)12(6-7-14(22)23)16(18-9)20-19-11-4-2-10(3-5-11)17(25)26/h2-5,8,24H,6-7H2,1H3,(H,22,23)(H,25,26) UWCDFHGYLDKCRS-UHFFFAOYSA-N 50433071 CHEMBL2376118 P2X purinoceptor 1 Mus musculus 130 ChEMBL 10.1016/j.bmc.2013.01.073 10.7270/Q2DF6SK7 23510563 Jung, KY; Cho, JH; Lee, JS; Kim, HJ; Kim, YC Gwangju Institute of Science and Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50433071 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50433071&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 51031015 175445388 CHEMBL2376118 ZINC96258387 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51061582 Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CCC(O)=O)c(C=O)c1O InChI=1S/C16H15N3O10S2/c1-8-15(23)11(7-20)10(3-5-14(21)22)16(17-8)19-18-12-6-9(30(24,25)26)2-4-13(12)31(27,28)29/h2,4,6-7,23H,3,5H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29) DRLAZBVZFMPCLR-UHFFFAOYSA-N 50433072 CHEMBL2376126 P2X purinoceptor 1 Mus musculus 71 ChEMBL 10.1016/j.bmc.2013.01.073 10.7270/Q2DF6SK7 23510563 Jung, KY; Cho, JH; Lee, JS; Kim, HJ; Kim, YC Gwangju Institute of Science and Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50433072 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50433072&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 54590848 175445389 CHEMBL2376126 ZINC96258389 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4 51061583 Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28) XYBQYEJAMIDMPT-UHFFFAOYSA-N 50064800 2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethyl-pyridin-2-ylazo)-benzene-1,4-disulfonic acid::CHEMBL69727::isoPPADS::pyridoxal-alpha5-phosphate-6-azophenyl-2',5'-disulfonic acid P2X purinoceptor 1 Mus musculus 31 ChEMBL 10.1016/j.bmc.2013.01.073 10.7270/Q2DF6SK7 23510563 Jung, KY; Cho, JH; Lee, JS; Kim, HJ; Kim, YC Gwangju Institute of Science and Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50064800 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003613&target=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50064800&enzyme=P2X+purinoceptor+1&column=ki&startPg=0&Increment=50&submit=Search 5975975 103959755 CHEMBL69727 ZINC03995672 1 MARRLQDELSAFFFEYDTPRMVLVRNKKVGVIFRLIQLVVLVYVIGWVFVYEKGYQTSSGLISSVSVKLKGLAVTQLQGLGPQVWDVADYVFPAHGDSSFVVMTNFIMTPQQAQGHCAENPEGGICQDDSGCTPGKAERKAQGIRTGNCVPFNGTVKTCEIFGWCPVEVDDKIPSPALLHEAENFTLFIKNSISFPRFKVNRRNLVEEVNGTYMKKCLYHKILHPLCPVFSLGYVVRESGQDFRSLAEKGGVVGITIDWECDLDWHVRHCKPIYQFHGLYGEKNLSPGFNFRFARHFVQNGTNRRHLFKVFGIRFDILVDGKAGKFDIIPTMTTIGSGIGIFGVATVLCDLLLLHILPKRHYYKQKKFKYAEDMGPGEGERDPAATSSTLGLQENMRTS P2X purinoceptor 1 P2RX1_MOUSE P51576 Q5SRU4