Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50047851   

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 (Mus musculus (Mouse))	BDBM50072775 (2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...) Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r| Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50193284 (CHEMBL3978981) Show SMILES CC1(C)C2CC1C(CNC(=O)c1nn(c-3c1CCCc1cc(Cl)ccc-31)-c1ccc(Cl)cc1Cl)CC2 Show InChI InChI=1S/C29H30Cl3N3O/c1-29(2)18-7-6-17(23(29)13-18)15-33-28(36)26-22-5-3-4-16-12-19(30)8-10-21(16)27(22)35(34-26)25-11-9-20(31)14-24(25)32/h8-12,14,17-18,23H,3-7,13,15H2,1-2H3,(H,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50176989 (8-chloro-1-(2',4'-dichlorophenyl)-N-pyrrolidin-1-y...) Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCC2)c2CCCc3cc(Cl)ccc3-c12 Show InChI InChI=1S/C23H21Cl3N4O/c24-15-6-8-17-14(12-15)4-3-5-18-21(23(31)28-29-10-1-2-11-29)27-30(22(17)18)20-9-7-16(25)13-19(20)26/h6-9,12-13H,1-5,10-11H2,(H,28,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50193282 (CHEMBL3949933) Show SMILES Clc1ccc(c(Cl)c1)-n1nc(C(=O)NC[C@H]2CCCO2)c2CCCc3cc(Cl)ccc3-c12 |r| Show InChI InChI=1S/C24H22Cl3N3O2/c25-15-6-8-18-14(11-15)3-1-5-19-22(24(31)28-13-17-4-2-10-32-17)29-30(23(18)19)21-9-7-16(26)12-20(21)27/h6-9,11-12,17H,1-5,10,13H2,(H,28,31)/t17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50193281 (CHEMBL3927357) Show SMILES OC(CC1CCCCC1)c1nn(c-2c1CCCc1cc(Cl)ccc-21)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C26H27Cl3N2O/c27-18-9-11-20-17(14-18)7-4-8-21-25(24(32)13-16-5-2-1-3-6-16)30-31(26(20)21)23-12-10-19(28)15-22(23)29/h9-12,14-16,24,32H,1-8,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	154	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50193283 (CHEMBL3924830) Show SMILES Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3CCCc4ccc(Cl)cc4-c23)cc1 Show InChI InChI=1S/C31H36ClN3O/c1-19-7-9-20(10-8-19)18-35-29-25(6-4-5-21-12-14-24(32)16-26(21)29)28(34-35)30(36)33-17-22-11-13-23-15-27(22)31(23,2)3/h7-10,12,14,16,22-23,27H,4-6,11,13,15,17-18H2,1-3H3,(H,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	169	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50193277 (CHEMBL3984538) Show SMILES Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3CCCc4cc(Cl)ccc4-c23)cc1 Show InChI InChI=1S/C31H36ClN3O/c1-19-7-9-20(10-8-19)18-35-29-25-14-13-24(32)15-21(25)5-4-6-26(29)28(34-35)30(36)33-17-22-11-12-23-16-27(22)31(23,2)3/h7-10,13-15,22-23,27H,4-6,11-12,16-18H2,1-3H3,(H,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	313	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neuroscienze PharmaNess S.c.a r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry				Eur J Med Chem 121: 194-208 (2016) Article DOI: 10.1016/j.ejmech.2016.05.011 BindingDB Entry DOI: 10.7270/Q2PR7XXB
					More data for this Ligand-Target Pair