Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50021539   

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 (Rattus norvegicus (Rat))	BDBM50225551 (CHEMBL392378 | N-adamantan-1-ylmethyl-2-chloro-5-(...) Show SMILES Clc1ccc(NC2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |w:6.5,TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C23H32ClN3O/c24-21-4-3-18(27-19-2-1-5-25-13-19)9-20(21)22(28)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25,27H,1-2,5-8,10-14H2,(H,26,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50225550 (CHEMBL392558 | N-adamantan-1-ylmethyl-2-chloro-5-p...) Show SMILES Clc1ccc(CC2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |w:6.5,TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C24H33ClN2O/c25-22-4-3-16(6-17-2-1-5-26-14-17)10-21(22)23(28)27-15-24-11-18-7-19(12-24)9-20(8-18)13-24/h3-4,10,17-20,26H,1-2,5-9,11-15H2,(H,27,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411436 (CHEMBL235581) Show SMILES Clc1ccc(CC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C24H33ClN2O/c25-22-2-1-17(7-16-3-5-26-6-4-16)11-21(22)23(28)27-15-24-12-18-8-19(13-24)10-20(9-18)14-24/h1-2,11,16,18-20,26H,3-10,12-15H2,(H,27,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411442 (CHEMBL235579) Show SMILES Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C23H31ClN2O2/c24-21-4-3-18(28-19-2-1-5-25-13-19)9-20(21)22(27)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25H,1-2,5-8,10-14H2,(H,26,27)/t15?,16?,17?,19-,23?/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411437 (CHEMBL392559) Show SMILES Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:18:19:22:26.24.25,THB:24:23:20:26.25.27,24:25:22.23.28:20,27:25:22:28.19.20,27:19:22:26.24.25| Show InChI InChI=1S/C24H32ClN3O/c25-22-2-1-15(12-28-13-19-7-20(28)11-26-19)6-21(22)23(29)27-14-24-8-16-3-17(9-24)5-18(4-16)10-24/h1-2,6,16-20,26H,3-5,7-14H2,(H,27,29)/t16?,17?,18?,19-,20-,24?/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411443 (CHEMBL235357) Show SMILES Clc1ccc(O[C@@H]2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C23H31ClN2O2/c24-21-4-3-18(28-19-2-1-5-25-13-19)9-20(21)22(27)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25H,1-2,5-8,10-14H2,(H,26,27)/t15?,16?,17?,19-,23?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411444 (CHEMBL393348) Show SMILES Clc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)C1CCNCC1 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17| Show InChI InChI=1S/C23H31ClN2O/c24-21-2-1-19(18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411435 (CHEMBL236860) Show SMILES Clc1cnc(OC2CCCNC2)nc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C21H29ClN4O2/c22-17-11-24-20(28-16-2-1-3-23-10-16)26-18(17)19(27)25-12-21-7-13-4-14(8-21)6-15(5-13)9-21/h11,13-16,23H,1-10,12H2,(H,25,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411429 (CHEMBL235789) Show SMILES Clc1ccc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411439 (CHEMBL235580) Show SMILES Clc1ccc(NC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C23H32ClN3O/c24-21-2-1-19(27-18-3-5-25-6-4-18)10-20(21)22(28)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25,27H,3-9,11-14H2,(H,26,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411428 (CHEMBL393384) Show SMILES Clc1ccc(OC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C23H31ClN2O2/c24-21-2-1-19(28-18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	631	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411441 (CHEMBL393821) Show SMILES Cc1nnc(OC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C22H32N4O2/c1-14-19(9-20(26-25-14)28-18-2-4-23-5-3-18)21(27)24-13-22-10-15-6-16(11-22)8-17(7-15)12-22/h9,15-18,23H,2-8,10-13H2,1H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	794	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411430 (CHEMBL235791) Show SMILES Clc1cc(CN2CCCCC2)ccc1C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24| Show InChI InChI=1S/C24H33ClN2O/c25-22-11-17(15-27-6-2-1-3-7-27)4-5-21(22)23(28)26-16-24-12-18-8-19(13-24)10-20(9-18)14-24/h4-5,11,18-20H,1-3,6-10,12-16H2,(H,26,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	794	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411431 (CHEMBL393717) Show SMILES Clc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)N1CCNCC1 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17| Show InChI InChI=1S/C22H30ClN3O/c23-20-2-1-18(26-5-3-24-4-6-26)10-19(20)21(27)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-2,10,15-17,24H,3-9,11-14H2,(H,25,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50225552 (CHEMBL235393 | N-adamantan-1-ylmethyl-2-methyl-5-(...) Show SMILES Cc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)N1CC2CNCC(C1)O2 |w:29.33,25.28,TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17| Show InChI InChI=1S/C26H35N3O3/c1-16-2-3-20(25(31)29-13-21-11-27-12-22(14-29)32-21)7-23(16)24(30)28-15-26-8-17-4-18(9-26)6-19(5-17)10-26/h2-3,7,17-19,21-22,27H,4-6,8-15H2,1H3,(H,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Activity at vasopressin V1A receptor				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50225553 (CHEMBL393754 | N-adamantan-1-ylmethyl-2-chloro-5-(...) Show SMILES Clc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)N1CC2CNCC(C1)O2 |w:29.33,25.28,TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17| Show InChI InChI=1S/C25H32ClN3O3/c26-22-2-1-18(24(31)29-12-19-10-27-11-20(13-29)32-19)6-21(22)23(30)28-14-25-7-15-3-16(8-25)5-17(4-15)9-25/h1-2,6,15-17,19-20,27H,3-5,7-14H2,(H,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Activity at vasopressin V1A receptor				J Med Chem 50: 5882-5 (2007) Article DOI: 10.1021/jm700949w BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
					More data for this Ligand-Target Pair