Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50007559   

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 7 (Mus musculus)	BDBM50510513 (CHEMBL4531148) Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(ccc23)N2CC[C@@H](F)C2)C1 |r| Show InChI InChI=1S/C22H27ClFN3O2/c1-14-3-2-9-22(29,11-14)13-25-21(28)20-16-4-7-19(27-10-8-15(24)12-27)26-18(16)6-5-17(20)23/h4-7,14-15,29H,2-3,8-13H2,1H3,(H,25,28)/t14-,15+,22-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50510524 (CHEMBL4525220) Show SMILES F[C@@H]1CCN(C1)c1ccc2c(C(=O)NCC3CCCC(F)(F)C3)c(Cl)ccc2n1 |r| Show InChI InChI=1S/C21H23ClF3N3O/c22-16-4-5-17-15(3-6-18(27-17)28-9-7-14(23)12-28)19(16)20(29)26-11-13-2-1-8-21(24,25)10-13/h3-6,13-14H,1-2,7-12H2,(H,26,29)/t13?,14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50510530 (CHEMBL4449293) Show SMILES C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(ccc23)N2CCC(C2)N(C)C)C1 |r| Show InChI InChI=1S/C24H33ClN4O2/c1-16-5-4-11-24(31,13-16)15-26-23(30)22-18-6-9-21(27-20(18)8-7-19(22)25)29-12-10-17(14-29)28(2)3/h6-9,16-17,31H,4-5,10-15H2,1-3H3,(H,26,30)/t16-,17?,24+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50510529 (CHEMBL4453785) Show SMILES F[C@H]1CCN(C1)c1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1 |r| Show InChI InChI=1S/C21H23ClF3N3O/c22-16-2-3-17-15(1-4-18(27-17)28-10-7-14(23)12-28)19(16)20(29)26-11-13-5-8-21(24,25)9-6-13/h1-4,13-14H,5-12H2,(H,26,29)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50510514 (CHEMBL4453695) Show SMILES C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(ccc23)N2CC[C@H](C2)C(C)(C)O)C1 |r| Show InChI InChI=1S/C25H34ClN3O3/c1-16-5-4-11-25(32,13-16)15-27-23(30)22-18-6-9-21(28-20(18)8-7-19(22)26)29-12-10-17(14-29)24(2,3)31/h6-9,16-17,31-32H,4-5,10-15H2,1-3H3,(H,27,30)/t16-,17-,25+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50510525 (CHEMBL4444631) Show SMILES O[C@@]1(CNC(=O)c2c(Cl)ccc3nc(ccc23)N2CC[C@@H](F)C2)CCCC(F)(F)C1 |r| Show InChI InChI=1S/C21H23ClF3N3O2/c22-15-3-4-16-14(2-5-17(27-16)28-9-6-13(23)10-28)18(15)19(29)26-12-20(30)7-1-8-21(24,25)11-20/h2-5,13,30H,1,6-12H2,(H,26,29)/t13-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.83E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Mus musculus)	BDBM50510516 (CHEMBL4531747) Show SMILES OC1(CNC(=O)c2c(Cl)ccc3nc(ccc23)N2CC[C@H](F)C2)CCCC(F)(F)C1 |r| Show InChI InChI=1S/C21H23ClF3N3O2/c22-15-3-4-16-14(2-5-17(27-16)28-9-6-13(23)10-28)18(15)19(29)26-12-20(30)7-1-8-21(24,25)11-20/h2-5,13,30H,1,6-12H2,(H,26,29)/t13-,20?/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.73E+3	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research and Development Institute Curated by ChEMBL					Assay Description Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye ...				Bioorg Med Chem Lett 29: 1660-1664 (2019) Article DOI: 10.1016/j.bmcl.2019.04.033 BindingDB Entry DOI: 10.7270/Q2GM8BNV
					More data for this Ligand-Target Pair