BDBM50277548 CHEMBL4173394

SMILES: [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1

InChI Key: InChIKey=YVNQAIFQFWTPLQ-UHFFFAOYSA-M

Data: 9 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50277548   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	536	n/a	n/a	n/a	n/a	n/a	n/a
Instituto Oswaldo Cruz Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins fo...				Eur J Med Chem 143: 1361-1372 (2018) Article DOI: 10.1016/j.ejmech.2017.10.033 BindingDB Entry DOI: 10.7270/Q2KS6V7K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Instituto Oswaldo Cruz Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...				Eur J Med Chem 143: 1361-1372 (2018) Article DOI: 10.1016/j.ejmech.2017.10.033 BindingDB Entry DOI: 10.7270/Q2KS6V7K
					More data for this Ligand-Target Pair
Alpha-synuclein (Homo sapiens (Human))	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of wild type alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 after 30 days by thioflavin T staining-based ...				Eur J Med Chem 143: 1174-1184 (2018) Article DOI: 10.1016/j.ejmech.2017.10.002 BindingDB Entry DOI: 10.7270/Q2TB19JS
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	343	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Tecnologia em F£rmacos Curated by ChEMBL					Assay Description In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood				Eur J Med Chem 139: 698-717 (2017) Article DOI: 10.1016/j.ejmech.2017.08.034 BindingDB Entry DOI: 10.7270/Q2TX3HWC
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fluminense Federal University Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 5 mins fol...				Bioorg Med Chem 27: 1449-1455 (2019) Article DOI: 10.1016/j.bmc.2018.11.036
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	407	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Tecnologia em F£rmacos Curated by ChEMBL					Assay Description In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood				Eur J Med Chem 139: 698-717 (2017) Article DOI: 10.1016/j.ejmech.2017.08.034 BindingDB Entry DOI: 10.7270/Q2TX3HWC
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Tecnologia em F£rmacos Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 ...				Eur J Med Chem 139: 698-717 (2017) Article DOI: 10.1016/j.ejmech.2017.08.034 BindingDB Entry DOI: 10.7270/Q2TX3HWC
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	432	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Tecnologia em F£rmacos Curated by ChEMBL					Assay Description Compound was evaluated to inactivate the bacterial AdoMet-DC; value ranges from 3.8 to 39.6 uM				Eur J Med Chem 139: 698-717 (2017) Article DOI: 10.1016/j.ejmech.2017.08.034 BindingDB Entry DOI: 10.7270/Q2TX3HWC
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50277548 (CHEMBL4173394) Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20| Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	552	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Tecnologia em F£rmacos Curated by ChEMBL					Assay Description In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip				Eur J Med Chem 139: 698-717 (2017) Article DOI: 10.1016/j.ejmech.2017.08.034 BindingDB Entry DOI: 10.7270/Q2TX3HWC
					More data for this Ligand-Target Pair