Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50042907   

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
P2X purinoceptor 1 (Mus musculus)	BDBM50064800 (2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...) Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3| Show InChI 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)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Mus musculus)	BDBM50433072 (CHEMBL2376126) Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CCC(O)=O)c(C=O)c1O |w:4.3| Show InChI 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)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50433071 (CHEMBL2376118) Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCC(O)=O)c(C=O)c1O |w:4.3| Show InChI 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)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50064800 (2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...) Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3| Show InChI 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)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50433072 (CHEMBL2376126) Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CCC(O)=O)c(C=O)c1O |w:4.3| Show InChI 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)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	106	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Mus musculus)	BDBM50433071 (CHEMBL2376118) Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCC(O)=O)c(C=O)c1O |w:4.3| Show InChI 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)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50118244 (CHEMBL131091 | PPNDS) Show SMILES Cc1nc(N=Nc2cc(c3cc(cc(c3c2)S(O)(=O)=O)[N+]([O-])=O)S(O)(=O)=O)c(CO[P+](O)(O)[O-])c(C=O)c1O |w:4.3| Show InChI InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor (unknown origin)				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50102295 (4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...) Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:5.5| Show InChI 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)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor (unknown origin)				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Homo sapiens (Human))	BDBM50118216 ((4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl di...) Show SMILES Cc1ncc(COP(O)(O)=O)c(C=O)c1O Show InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at P2X1 receptor (unknown origin)				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair