Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50016519   

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
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM50169951 ((6aR,10aR)-3-Adamantan-1-yl-6,6,9-trimethyl-6a,7,1...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C12CC3CC(CC(C3)C1)C2 |r,t:1,TLB:11:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,11:18:21:25.24.23,26:18:21:25.24.23,26:24:21:27.19.18| Show InChI InChI=1S/C26H34O2/c1-15-4-5-21-20(6-15)24-22(27)10-19(11-23(24)28-25(21,2)3)26-12-16-7-17(13-26)9-18(8-16)14-26/h4,10-11,16-18,20-21,27H,5-9,12-14H2,1-3H3/t16?,17?,18?,20-,21-,26?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50169952 ((6aR,10aR)-3-Adamantan-2-ylidenemethyl-6,6,9-trime...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C |r,wU:5.7,wD:4.3,t:1,TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(22.24,-4.11,;22.24,-5.66,;20.9,-6.44,;20.9,-7.98,;22.24,-8.75,;23.57,-7.98,;23.57,-6.44,;24.9,-8.75,;26.23,-7.99,;26.24,-6.45,;27.55,-8.76,;27.55,-10.31,;28.88,-11.09,;30.23,-10.32,;30.23,-8.83,;29.03,-7.55,;30.54,-7.97,;31.95,-7.4,;32.97,-8.69,;31.57,-8.34,;32.98,-10.22,;31.58,-10.8,;30.53,-9.56,;26.21,-11.06,;24.89,-10.29,;23.56,-11.06,;22.23,-10.28,;20.73,-10.68,;21.82,-11.77,)| Show InChI InChI=1S/C27H34O2/c1-15-4-5-23-22(6-15)26-24(28)13-18(14-25(26)29-27(23,2)3)12-21-19-8-16-7-17(10-19)11-20(21)9-16/h4,12-14,16-17,19-20,22-23,28H,5-11H2,1-3H3/b21-12-/t16?,17?,19?,20?,22-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 2 of mouse spleen membranes				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50169953 ((6aR,10aR)-3-Adamantan-2-yl-6,6,9-trimethyl-6a,7,1...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1C2CC3CC(C2)CC1C3 |r,wU:5.5,wD:4.3,t:1,TLB:11:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(23.06,6.7,;23.06,5.15,;21.72,4.37,;21.72,2.82,;23.06,2.06,;24.39,2.82,;24.39,4.37,;25.72,2.06,;27.05,2.82,;27.06,4.36,;28.38,2.04,;28.37,.5,;27.03,-.26,;25.71,.52,;24.38,-.25,;23.05,.52,;21.55,.13,;22.64,-.97,;29.71,-.28,;29.72,-1.77,;28.51,-3.06,;30.02,-2.63,;31.43,-3.2,;32.45,-1.92,;31.05,-2.27,;32.47,-.38,;31.06,.2,;30.01,-1.04,)| Show InChI InChI=1S/C26H34O2/c1-14-4-5-21-20(6-14)25-22(27)12-19(13-23(25)28-26(21,2)3)24-17-8-15-7-16(10-17)11-18(24)9-15/h4,12-13,15-18,20-21,24,27H,5-11H2,1-3H3/t15?,16?,17?,18?,20-,21-,24?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 2 of mouse spleen membranes				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50169950 ((6aR,10aR)-3-Adamantan-1-ylmethyl-6,6,9-trimethyl-...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |r,t:1,TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13| Show InChI InChI=1S/C27H36O2/c1-16-4-5-22-21(6-16)25-23(28)10-20(11-24(25)29-26(22,2)3)15-27-12-17-7-18(13-27)9-19(8-17)14-27/h4,10-11,17-19,21-22,28H,5-9,12-15H2,1-3H3/t17?,18?,19?,21-,22-,27?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 2 of mouse spleen membranes				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM50169950 ((6aR,10aR)-3-Adamantan-1-ylmethyl-6,6,9-trimethyl-...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |r,t:1,TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13| Show InChI InChI=1S/C27H36O2/c1-16-4-5-22-21(6-16)25-23(28)10-20(11-24(25)29-26(22,2)3)15-27-12-17-7-18(13-27)9-19(8-17)14-27/h4,10-11,17-19,21-22,28H,5-9,12-15H2,1-3H3/t17?,18?,19?,21-,22-,27?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM50169953 ((6aR,10aR)-3-Adamantan-2-yl-6,6,9-trimethyl-6a,7,1...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1C2CC3CC(C2)CC1C3 |r,wU:5.5,wD:4.3,t:1,TLB:11:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(23.06,6.7,;23.06,5.15,;21.72,4.37,;21.72,2.82,;23.06,2.06,;24.39,2.82,;24.39,4.37,;25.72,2.06,;27.05,2.82,;27.06,4.36,;28.38,2.04,;28.37,.5,;27.03,-.26,;25.71,.52,;24.38,-.25,;23.05,.52,;21.55,.13,;22.64,-.97,;29.71,-.28,;29.72,-1.77,;28.51,-3.06,;30.02,-2.63,;31.43,-3.2,;32.45,-1.92,;31.05,-2.27,;32.47,-.38,;31.06,.2,;30.01,-1.04,)| Show InChI InChI=1S/C26H34O2/c1-14-4-5-21-20(6-14)25-22(27)12-19(13-23(25)28-26(21,2)3)24-17-8-15-7-16(10-17)11-18(24)9-15/h4,12-13,15-18,20-21,24,27H,5-11H2,1-3H3/t15?,16?,17?,18?,20-,21-,24?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50067734 ((-)-(6aR-trans)-6,6,9-trimethyl-3-pentyl-6a,7,10,1...) Show SMILES CCCCCc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13| Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	39.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 2 of mouse spleen membranes				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM50067734 ((-)-(6aR-trans)-6,6,9-trimethyl-3-pentyl-6a,7,10,1...) Show SMILES CCCCCc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13| Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	47.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM50169952 ((6aR,10aR)-3-Adamantan-2-ylidenemethyl-6,6,9-trime...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C |r,wU:5.7,wD:4.3,t:1,TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(22.24,-4.11,;22.24,-5.66,;20.9,-6.44,;20.9,-7.98,;22.24,-8.75,;23.57,-7.98,;23.57,-6.44,;24.9,-8.75,;26.23,-7.99,;26.24,-6.45,;27.55,-8.76,;27.55,-10.31,;28.88,-11.09,;30.23,-10.32,;30.23,-8.83,;29.03,-7.55,;30.54,-7.97,;31.95,-7.4,;32.97,-8.69,;31.57,-8.34,;32.98,-10.22,;31.58,-10.8,;30.53,-9.56,;26.21,-11.06,;24.89,-10.29,;23.56,-11.06,;22.23,-10.28,;20.73,-10.68,;21.82,-11.77,)| Show InChI InChI=1S/C27H34O2/c1-15-4-5-23-22(6-15)26-24(28)13-18(14-25(26)29-27(23,2)3)12-21-19-8-16-7-17(10-19)11-20(21)9-16/h4,12-14,16-17,19-20,22-23,28H,5-11H2,1-3H3/b21-12-/t16?,17?,19?,20?,22-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	48.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50169951 ((6aR,10aR)-3-Adamantan-1-yl-6,6,9-trimethyl-6a,7,1...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C12CC3CC(CC(C3)C1)C2 |r,t:1,TLB:11:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,11:18:21:25.24.23,26:18:21:25.24.23,26:24:21:27.19.18| Show InChI InChI=1S/C26H34O2/c1-15-4-5-21-20(6-15)24-22(27)10-19(11-23(24)28-25(21,2)3)26-12-16-7-17(13-26)9-18(8-16)14-26/h4,10-11,16-18,20-21,27H,5-9,12-14H2,1-3H3/t16?,17?,18?,20-,21-,26?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 2 of mouse spleen membranes				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50169954 ((6aR,10aR)-3-Adamantan-2-ylmethyl-6,6,9-trimethyl-...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC3C4CC5CC(C4)CC3C5)cc1OC2(C)C |r,wU:5.7,wD:4.3,t:1,TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(7.79,-4.59,;7.79,-6.13,;6.45,-6.92,;6.45,-8.46,;7.79,-9.23,;9.12,-8.46,;9.12,-6.92,;10.46,-9.23,;11.78,-8.47,;11.79,-6.92,;13.11,-9.24,;13.1,-10.78,;14.44,-11.56,;15.78,-10.8,;15.79,-9.31,;14.59,-8.03,;16.1,-8.45,;17.51,-7.88,;18.53,-9.16,;17.12,-8.81,;18.54,-10.7,;17.14,-11.28,;16.08,-10.04,;11.76,-11.54,;10.44,-10.76,;9.11,-11.54,;7.79,-10.76,;6.28,-11.16,;7.38,-12.25,)| Show InChI InChI=1S/C27H36O2/c1-15-4-5-23-22(6-15)26-24(28)13-18(14-25(26)29-27(23,2)3)12-21-19-8-16-7-17(10-19)11-20(21)9-16/h4,13-14,16-17,19-23,28H,5-12H2,1-3H3/t16?,17?,19?,20?,21?,22-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 2 of mouse spleen membranes				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM50169954 ((6aR,10aR)-3-Adamantan-2-ylmethyl-6,6,9-trimethyl-...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC3C4CC5CC(C4)CC3C5)cc1OC2(C)C |r,wU:5.7,wD:4.3,t:1,TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(7.79,-4.59,;7.79,-6.13,;6.45,-6.92,;6.45,-8.46,;7.79,-9.23,;9.12,-8.46,;9.12,-6.92,;10.46,-9.23,;11.78,-8.47,;11.79,-6.92,;13.11,-9.24,;13.1,-10.78,;14.44,-11.56,;15.78,-10.8,;15.79,-9.31,;14.59,-8.03,;16.1,-8.45,;17.51,-7.88,;18.53,-9.16,;17.12,-8.81,;18.54,-10.7,;17.14,-11.28,;16.08,-10.04,;11.76,-11.54,;10.44,-10.76,;9.11,-11.54,;7.79,-10.76,;6.28,-11.16,;7.38,-12.25,)| Show InChI InChI=1S/C27H36O2/c1-15-4-5-23-22(6-15)26-24(28)13-18(14-25(26)29-27(23,2)3)12-21-19-8-16-7-17(10-19)11-20(21)9-16/h4,13-14,16-17,19-23,28H,5-12H2,1-3H3/t16?,17?,19?,20?,21?,22-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	79.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northeastern University Curated by ChEMBL					Assay Description Inhibition of [3H]CP-55,940 binding to cannabinoid receptor 1 of rat brain				J Med Chem 48: 4576-85 (2005) Article DOI: 10.1021/jm058175c BindingDB Entry DOI: 10.7270/Q20K283W
					More data for this Ligand-Target Pair