Compile Data Set for Download or QSAR

Found 216 hits with Last Name = 'birkinshaw' and Initial = 'tn'   

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 (Homo sapiens (Human))	BDBM50414304 (CHEMBL550030) Show SMILES CC(C)C(CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O |TLB:16:15:18.17.22:20,22:17:24:21.20.23,22:21:24:18.17.16,14:15:18.17.22:20,THB:16:17:20:24.15.23,14:15:18:22.21.20,23:15:18:22.21.20,23:21:18:24.16.15| Show InChI InChI=1S/C26H34N2O3/c1-16(2)23(15-29)28-7-6-20-21(25(28)31)4-3-5-22(20)27-24(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h3-7,16-19,23,29H,8-15H2,1-2H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0501	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414307 (CHEMBL560506) Show SMILES CC(C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O |TLB:15:14:17.16.21:19,21:16:23:20.19.22,21:20:23:17.16.15,13:14:17.16.21:19,THB:15:16:19:23.14.22,13:14:17:21.20.19,22:14:17:21.20.19,22:20:17:23.15.14| Show InChI InChI=1S/C24H28ClN3O3/c1-13(22(26)30)28-5-4-17-18(23(28)31)2-3-19(25)21(17)27-20(29)12-24-9-14-6-15(10-24)8-16(7-14)11-24/h2-5,13-16H,6-12H2,1H3,(H2,26,30)(H,27,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0794	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414305 (CHEMBL551360) Show SMILES OCC(CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O |TLB:15:14:17.16.21:19,21:16:23:20.19.22,21:20:23:17.16.15,13:14:17.16.21:19,THB:15:16:19:23.14.22,13:14:17:21.20.19,22:14:17:21.20.19,22:20:17:23.15.14| Show InChI InChI=1S/C24H30N2O4/c27-13-18(14-28)26-5-4-19-20(23(26)30)2-1-3-21(19)25-22(29)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h1-5,15-18,27-28H,6-14H2,(H,25,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414314 (CHEMBL564882) Show SMILES Fc1c(CC(=O)Nc2c(Cl)ccc3c2ccn(C2CC2)c3=O)cccc1C(F)(F)F Show InChI InChI=1S/C21H15ClF4N2O2/c22-16-7-6-14-13(8-9-28(20(14)30)12-4-5-12)19(16)27-17(29)10-11-2-1-3-15(18(11)23)21(24,25)26/h1-3,6-9,12H,4-5,10H2,(H,27,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50423388 (CHEMBL251024) Show SMILES CCCCNc1nc(SCCC)nc2n(nnc12)[C@@H]1O[C@H](\C=C\C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C22H31N7O8S/c1-3-5-8-23-18-15-19(26-22(25-18)38-9-4-2)29(28-27-15)20-17(34)16(33)12(37-20)6-7-13(30)24-11(21(35)36)10-14(31)32/h6-7,11-12,16-17,20,33-34H,3-5,8-10H2,1-2H3,(H,24,30)(H,31,32)(H,35,36)(H,23,25,26)/b7-6+/t11-,12+,16+,17+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation				Bioorg Med Chem Lett 17: 6013-8 (2007) Article DOI: 10.1016/j.bmcl.2007.07.057 BindingDB Entry DOI: 10.7270/Q2JD4Z2Q
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414309 (CHEMBL551362) Show SMILES CC(CO)n1ccc2c(NC(=O)Cc3ccc(c(F)c3)C(F)(F)F)c(C)ccc2c1=O Show InChI InChI=1S/C22H20F4N2O3/c1-12-3-5-16-15(7-8-28(21(16)31)13(2)11-29)20(12)27-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13,29H,10-11H2,1-2H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.398	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50423387 (CHEMBL437204) Show SMILES CCCCNc1nc(SCCC)nc2n(nnc12)[C@@H]1C[C@H](\C=C\C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C23H33N7O7S/c1-3-5-8-24-20-17-21(27-23(26-20)38-9-4-2)30(29-28-17)14-10-12(18(34)19(14)35)6-7-15(31)25-13(22(36)37)11-16(32)33/h6-7,12-14,18-19,34-35H,3-5,8-11H2,1-2H3,(H,25,31)(H,32,33)(H,36,37)(H,24,26,27)/b7-6+/t12-,13-,14+,18+,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation				Bioorg Med Chem Lett 17: 6013-8 (2007) Article DOI: 10.1016/j.bmcl.2007.07.057 BindingDB Entry DOI: 10.7270/Q2JD4Z2Q
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414306 (CHEMBL556680) Show SMILES O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1ccn(CC1CCCN1)c2=O |TLB:4:3:6.5.10:8,10:5:12:9.8.11,10:9:12:6.5.4,2:3:6.5.10:8,THB:4:5:8:12.3.11,2:3:6:10.9.8,11:3:6:10.9.8,11:9:6:12.4.3| Show InChI InChI=1S/C26H33N3O2/c30-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)28-23-5-1-4-22-21(23)6-8-29(25(22)31)16-20-3-2-7-27-20/h1,4-6,8,17-20,27H,2-3,7,9-16H2,(H,28,30)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50126727 ((S)-4-(3-(4-(4-fluorophenyl)piperazin-1-yl)-2-(N-m...) Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccc(F)cc1)S(=O)(=O)c1cccc2cnccc12 Show InChI InChI=1S/C38H34FN5O6S2/c1-42(51(46,47)36-6-2-4-28-25-40-18-16-33(28)36)35(38(45)44-22-20-43(21-23-44)31-12-10-30(39)11-13-31)24-27-8-14-32(15-9-27)50-52(48,49)37-7-3-5-29-26-41-19-17-34(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414350 (CHEMBL550436) Show SMILES CC(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2c1=O Show InChI InChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414313 (CHEMBL560219) Show SMILES OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2c1=O Show InChI InChI=1S/C20H16ClF3N2O3/c21-16-5-4-12(10-15(16)20(22,23)24)11-18(28)25-17-3-1-2-14-13(17)6-7-26(8-9-27)19(14)29/h1-7,10,27H,8-9,11H2,(H,25,28)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188311 (2-(3-(8-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc2n1CC(O)=O |(10.93,-.53,;9.39,-.54,;8.49,-1.8,;8.97,-3.27,;10.47,-3.56,;10.96,-5.02,;9.94,-6.18,;8.43,-5.87,;7.42,-7.01,;7.91,-8.47,;5.92,-6.71,;5.43,-5.25,;6.45,-4.1,;7.95,-4.41,;7.01,-1.33,;5.67,-2.1,;4.34,-1.33,;3,-2.1,;4.34,.22,;5.67,.99,;7,.22,;8.48,.71,;8.95,2.17,;10.46,2.5,;11.5,1.36,;10.93,3.97,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414312 (CHEMBL552513) Show SMILES OC1CNCC1n1ccc2c(NC(=O)Cc3ccc(F)c(c3)C(F)(F)F)cccc2c1=O Show InChI InChI=1S/C22H19F4N3O3/c23-16-5-4-12(8-15(16)22(24,25)26)9-20(31)28-17-3-1-2-14-13(17)6-7-29(21(14)32)18-10-27-11-19(18)30/h1-8,18-19,27,30H,9-11H2,(H,28,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.51	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188301 (2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414303 (CHEMBL560563) Show SMILES CN(C)CCNC(=O)Cn1nc(cc1C)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1 Show InChI InChI=1S/C25H36ClN5O3/c1-18-14-22(29-31(18)16-23(32)27-12-13-30(2)3)19-8-9-21(26)20(15-19)24(33)28-17-25(34)10-6-4-5-7-11-25/h8-9,14-15,34H,4-7,10-13,16-17H2,1-3H3,(H,27,32)(H,28,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.16	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414311 (CHEMBL552512) Show SMILES O=C(CC1CCCCCC1)Nc1cccc2c1ccn(C1CCNC1)c2=O Show InChI InChI=1S/C22H29N3O2/c26-21(14-16-6-3-1-2-4-7-16)24-20-9-5-8-19-18(20)11-13-25(22(19)27)17-10-12-23-15-17/h5,8-9,11,13,16-17,23H,1-4,6-7,10,12,14-15H2,(H,24,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.16	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414349 (CHEMBL564535) Show SMILES CN(C)CC(O)Cc1ccc(Cl)c(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:19:18:21.20.25:23,25:20:27:24.23.26,25:24:27:21.20.19,17:18:21.20.25:23,THB:19:20:23:27.18.26,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C23H33ClN2O2/c1-26(2)13-19(27)8-15-3-4-21(24)20(9-15)22(28)25-14-23-10-16-5-17(11-23)7-18(6-16)12-23/h3-4,9,16-19,27H,5-8,10-14H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339997 ((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339998 ((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...) Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340003 ((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...) Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 |r| Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188300 (2-(2,5-dimethyl-3-(7-(trifluoromethyl)quinolin-4-y...) Show SMILES Cc1c(-c2ccnc3cc(ccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(11.76,-35.94,;10.22,-35.95,;9.31,-37.22,;9.8,-38.68,;11.3,-38.98,;11.79,-40.43,;10.76,-41.59,;9.25,-41.28,;8.24,-42.42,;6.75,-42.12,;6.26,-40.66,;7.28,-39.52,;8.77,-39.82,;5.73,-43.27,;4.63,-44.36,;6.85,-44.33,;4.61,-42.21,;7.83,-36.74,;6.49,-37.51,;5.16,-36.74,;3.83,-37.51,;5.16,-35.19,;6.49,-34.42,;7.83,-35.19,;9.3,-34.7,;9.77,-33.24,;11.28,-32.91,;12.32,-34.05,;11.76,-31.44,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)16-7-8-26-18-10-14(22(23,24)25)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340004 ((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...) Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1 |r| Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340002 (2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...) Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188305 (2-(2,5-dimethyl-3-(8-(trifluoromethyl)quinolin-4-y...) Show SMILES Cc1c(-c2ccnc3c(cccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(26.72,-33.91,;25.18,-33.91,;24.27,-35.18,;24.75,-36.64,;26.26,-36.94,;26.74,-38.39,;25.72,-39.55,;24.21,-39.24,;23.2,-40.38,;21.7,-40.08,;21.21,-38.62,;22.23,-37.48,;23.73,-37.79,;23.69,-41.84,;24.08,-43.32,;25.16,-41.4,;22.22,-42.29,;22.79,-34.71,;21.45,-35.47,;20.12,-34.7,;18.78,-35.47,;20.12,-33.16,;21.45,-32.39,;22.78,-33.15,;24.26,-32.67,;24.73,-31.2,;26.24,-30.88,;27.28,-32.01,;26.71,-29.41,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50126705 ((S)-4-(3-(4-(4-fluorophenyl)piperazin-1-yl)-2-(iso...) Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12 Show InChI InChI=1S/C37H32FN5O6S2/c38-29-9-11-30(12-10-29)42-19-21-43(22-20-42)37(44)34(41-50(45,46)35-5-1-3-27-24-39-17-15-32(27)35)23-26-7-13-31(14-8-26)49-51(47,48)36-6-2-4-28-25-40-18-16-33(28)36/h1-18,24-25,34,41H,19-23H2/t34-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414310 (CHEMBL563255) Show SMILES OCCn1ccc2c(NC(=O)Cc3ccc(c(F)c3)C(F)(F)F)c(Cl)ccc2c1=O Show InChI InChI=1S/C20H15ClF4N2O3/c21-15-4-2-13-12(5-6-27(7-8-28)19(13)30)18(15)26-17(29)10-11-1-3-14(16(22)9-11)20(23,24)25/h1-6,9,28H,7-8,10H2,(H,26,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414330 (CHEMBL563379) Show SMILES CNCC(O)c1ccc(Cl)c(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C21H29ClN2O2/c1-23-11-19(25)16-2-3-18(22)17(7-16)20(26)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,19,23,25H,4-6,8-12H2,1H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188309 (2-(3-(8-fluoroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3c(F)cccc23)c2cc(C)ccc2n1CC(O)=O |(24.76,-.53,;23.22,-.54,;22.31,-1.8,;22.79,-3.27,;24.3,-3.56,;24.78,-5.02,;23.76,-6.18,;22.25,-5.87,;21.24,-7.01,;21.73,-8.47,;19.74,-6.71,;19.25,-5.25,;20.27,-4.1,;21.77,-4.41,;20.83,-1.33,;19.49,-2.1,;18.16,-1.33,;16.82,-2.1,;18.16,.22,;19.49,.99,;20.82,.22,;22.3,.71,;22.77,2.17,;24.28,2.5,;25.32,1.36,;24.75,3.97,)| Show InChI InChI=1S/C21H17FN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414302 (CHEMBL560616) Show SMILES Cc1cc(n[nH]1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCC(C)(C)C1 Show InChI InChI=1S/C20H26ClN3O2/c1-13-9-17(24-23-13)14-5-6-16(21)15(10-14)18(25)22-12-20(26)8-4-7-19(2,3)11-20/h5-6,9-10,26H,4,7-8,11-12H2,1-3H3,(H,22,25)(H,23,24)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.94	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414282 (CHEMBL551301) Show SMILES OCCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:15:14:17.16.21:19,21:16:23:20.19.22,21:20:23:17.16.15,13:14:17.16.21:19,THB:15:16:19:23.14.22,22:14:17:21.20.19,22:20:17:23.15.14,13:14:17:21.20.19| Show InChI InChI=1S/C24H31N3O2/c28-8-2-7-25-22-6-5-19-20(26-22)3-1-4-21(19)27-23(29)15-24-12-16-9-17(13-24)11-18(10-16)14-24/h1,3-6,16-18,28H,2,7-15H2,(H,25,26)(H,27,29)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.94	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188307 (2-(3-(7-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...) Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(C)ccc2n1CC(O)=O |(-.89,-17.71,;-2.43,-17.72,;-3.33,-18.98,;-2.85,-20.44,;-1.35,-20.74,;-.86,-22.2,;-1.89,-23.36,;-3.4,-23.04,;-4.41,-24.19,;-5.9,-23.88,;-6.92,-25.04,;-6.39,-22.43,;-5.37,-21.28,;-3.88,-21.59,;-4.82,-18.51,;-6.15,-19.27,;-7.49,-18.5,;-8.82,-19.27,;-7.49,-16.96,;-6.16,-16.19,;-4.82,-16.95,;-3.34,-16.47,;-2.87,-15,;-1.37,-14.68,;-.33,-15.81,;-.89,-13.21,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414283 (CHEMBL562308) Show SMILES OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414331 (CHEMBL551377) Show SMILES CNCC(O)Cc1ccc(Cl)c(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:18:17:20.19.24:22,24:19:26:23.22.25,24:23:26:20.19.18,16:17:20.19.24:22,THB:18:19:22:26.17.25,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C22H31ClN2O2/c1-24-12-18(26)7-14-2-3-20(23)19(8-14)21(27)25-13-22-9-15-4-16(10-22)6-17(5-15)11-22/h2-3,8,15-18,24,26H,4-7,9-13H2,1H3,(H,25,27)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414339 (CHEMBL180397) Show SMILES CC(C)(CC1=N[C@@H]([C@@H](N1)c1ccccc1)c1ccccc1)c1ccccc1 |t:4| Show InChI InChI=1S/C25H26N2/c1-25(2,21-16-10-5-11-17-21)18-22-26-23(19-12-6-3-7-13-19)24(27-22)20-14-8-4-9-15-20/h3-17,23-24H,18H2,1-2H3,(H,26,27)/t23-,24+	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50352058 (CHEMBL560241) Show SMILES Cc1cc(n[nH]1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCCCC1 Show InChI InChI=1S/C19H24ClN3O2/c1-13-10-17(23-22-13)14-6-7-16(20)15(11-14)18(24)21-12-19(25)8-4-2-3-5-9-19/h6-7,10-11,25H,2-5,8-9,12H2,1H3,(H,21,24)(H,22,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414301 (CHEMBL563152) Show SMILES Cc1ccc(nc1)-c1ccc(Cl)c(c1)C(=O)NCC1(O)CCCC(C)(C)C1 Show InChI InChI=1S/C22H27ClN2O2/c1-15-5-8-19(24-12-15)16-6-7-18(23)17(11-16)20(26)25-14-22(27)10-4-9-21(2,3)13-22/h5-8,11-12,27H,4,9-10,13-14H2,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50412149 (CHEMBL497967) Show SMILES O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2 |TLB:1:14:17:21.20.19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14| Show InChI InChI=1S/C20H23N3O/c24-19(20-10-13-7-14(11-20)9-15(8-13)12-20)23-22-18-5-1-4-17-16(18)3-2-6-21-17/h1-6,13-15,22H,7-12H2,(H,23,24)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50188299 (2-(3-(8-methoxyquinolin-4-yl)-2,5-dimethyl-1H-indo...) Show SMILES COc1cccc2c(ccnc12)-c1c(C)n(CC(O)=O)c2ccc(C)cc12 |(-5.5,-28.92,;-4.48,-27.76,;-4.97,-26.3,;-6.47,-26,;-6.96,-24.54,;-5.94,-23.4,;-4.44,-23.71,;-3.42,-22.56,;-1.92,-22.86,;-1.43,-24.32,;-2.45,-25.48,;-3.96,-25.16,;-3.9,-21.1,;-3,-19.84,;-1.46,-19.83,;-3.91,-18.59,;-3.44,-17.12,;-1.93,-16.8,;-.89,-17.93,;-1.46,-15.33,;-5.39,-19.07,;-6.72,-18.31,;-8.05,-19.08,;-8.05,-20.62,;-9.39,-21.39,;-6.72,-21.39,;-5.38,-20.63,)| Show InChI InChI=1S/C22H20N2O3/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)27-3/h4-11H,12H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells				Bioorg Med Chem Lett 16: 4287-90 (2006) Article DOI: 10.1016/j.bmcl.2006.05.062 BindingDB Entry DOI: 10.7270/Q2G44PX7
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50410956 (CHEMBL437703) Show SMILES FC(F)(F)c1cccc(-c2nnnn2Cc2cccnc2)c1Cl Show InChI InChI=1S/C14H9ClF3N5/c15-12-10(4-1-5-11(12)14(16,17)18)13-20-21-22-23(13)8-9-3-2-6-19-7-9/h1-7H,8H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50410949 (CHEMBL210835) Show SMILES FC(F)(F)c1cccc(c1Cl)-n1nnnc1Cc1cccnc1 Show InChI InChI=1S/C14H9ClF3N5/c15-13-10(14(16,17)18)4-1-5-11(13)23-12(20-21-22-23)7-9-3-2-6-19-8-9/h1-6,8H,7H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50087267 ((1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-t...) Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12 |r| Show InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human lymphocytes assessed as inhibition of ATP-induced Ba2+ influx				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50126723 ((S)-4-(3-(4-(3-chlorophenyl)piperazin-1-yl)-2-(N-m...) Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1)S(=O)(=O)c1cccc2cnccc12 Show InChI InChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-9-2-5-28-25-40-17-15-33(28)36)35(38(45)44-21-19-43(20-22-44)31-8-4-7-30(39)24-31)23-27-11-13-32(14-12-27)50-52(48,49)37-10-3-6-29-26-41-18-16-34(29)37/h2-18,24-26,35H,19-23H2,1H3/t35-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50216395 (CHEMBL231032 | N-(2-(4-(2-fluorophenyl)piperazin-1...) Show SMILES Fc1ccccc1N1CCN(CC1)C(=O)CNS(=O)(=O)c1cccc2cnccc12 Show InChI InChI=1S/C21H21FN4O3S/c22-18-5-1-2-6-19(18)25-10-12-26(13-11-25)21(27)15-24-30(28,29)20-7-3-4-16-14-23-9-8-17(16)20/h1-9,14,24H,10-13,15H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50411885 (CHEMBL257045) Show SMILES Clc1cccc(c1Cl)-n1ncnc1NCc1cccnc1N1CCCC1 Show InChI InChI=1S/C18H18Cl2N6/c19-14-6-3-7-15(16(14)20)26-18(23-12-24-26)22-11-13-5-4-8-21-17(13)25-9-1-2-10-25/h3-8,12H,1-2,9-11H2,(H,22,23,24)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM50411881 (CHEMBL271462) Show SMILES Clc1cccc(c1Cl)-n1cnnc1NCc1cccnc1N1CCCC1 Show InChI InChI=1S/C18H18Cl2N6/c19-14-6-3-7-15(16(14)20)26-12-23-24-18(26)22-11-13-5-4-8-21-17(13)25-9-1-2-10-25/h3-8,12H,1-2,9-11H2,(H,22,24)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50126720 ((S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-ox...) Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1C)S(=O)(=O)c1cccc2cnccc12 Show InChI InChI=1S/C39H37N5O6S2/c1-28-7-3-4-10-35(28)43-21-23-44(24-22-43)39(45)36(42(2)51(46,47)37-11-5-8-30-26-40-19-17-33(30)37)25-29-13-15-32(16-14-29)50-52(48,49)38-12-6-9-31-27-41-20-18-34(31)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15.8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50411881 (CHEMBL271462) Show SMILES Clc1cccc(c1Cl)-n1cnnc1NCc1cccnc1N1CCCC1 Show InChI InChI=1S/C18H18Cl2N6/c19-14-6-3-7-15(16(14)20)26-12-23-24-18(26)22-11-13-5-4-8-21-17(13)25-9-1-2-10-25/h3-8,12H,1-2,9-11H2,(H,22,24)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15.8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50410957 (CHEMBL380239) Show SMILES Cc1ccccc1Cn1nnnc1-c1cccc(Cl)c1Cl Show InChI InChI=1S/C15H12Cl2N4/c1-10-5-2-3-6-11(10)9-21-15(18-19-20-21)12-7-4-8-13(16)14(12)17/h2-8H,9H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15.8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414285 (CHEMBL564366) Show SMILES Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:23:22:25.24.29:27,29:24:31:28.27.30,29:28:31:25.24.23,21:22:25.24.29:27,THB:23:24:27:31.22.30,30:22:25:29.28.27,30:28:25:31.23.22,21:22:25:29.28.27| Show InChI InChI=1S/C27H37N3O2/c1-18-3-6-24-23(5-4-22(29-24)7-9-28-8-2-10-31)26(18)30-25(32)17-27-14-19-11-20(15-27)13-21(12-19)16-27/h3-6,19-21,28,31H,2,7-17H2,1H3,(H,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15.8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair

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