Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50013703   

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 (Homo sapiens (Human))	BDBM50133544 ((6aR,10aR)-3-(1-Cyclohexyl-1-methyl-ethyl)-6,6,9-t...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCCC1 |t:1| Show InChI InChI=1S/C25H36O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h11,14-15,17,19-20,26H,6-10,12-13H2,1-5H3/t19-,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50133544 ((6aR,10aR)-3-(1-Cyclohexyl-1-methyl-ethyl)-6,6,9-t...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)C1CCCCC1 |t:1| Show InChI InChI=1S/C25H36O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h11,14-15,17,19-20,26H,6-10,12-13H2,1-5H3/t19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50133546 ((6aR,10aR)-6,6,9-Trimethyl-3-(1-methyl-1-phenyl-et...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)c1ccccc1 |r,t:1| Show InChI InChI=1S/C25H30O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h6-11,14-15,19-20,26H,12-13H2,1-5H3/t19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50133547 ((6aR,10aR)-3-(2-Cyclohexyl-[1,3]dithiolan-2-yl)-6,...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(SCCS1)C1CCCCC1 |t:1| Show InChI InChI=1S/C25H34O2S2/c1-16-9-10-20-19(13-16)23-21(26)14-18(15-22(23)27-24(20,2)3)25(28-11-12-29-25)17-7-5-4-6-8-17/h9,14-15,17,19-20,26H,4-8,10-13H2,1-3H3/t19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50133547 ((6aR,10aR)-3-(2-Cyclohexyl-[1,3]dithiolan-2-yl)-6,...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(SCCS1)C1CCCCC1 |t:1| Show InChI InChI=1S/C25H34O2S2/c1-16-9-10-20-19(13-16)23-21(26)14-18(15-22(23)27-24(20,2)3)25(28-11-12-29-25)17-7-5-4-6-8-17/h9,14-15,17,19-20,26H,4-8,10-13H2,1-3H3/t19-,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50133546 ((6aR,10aR)-6,6,9-Trimethyl-3-(1-methyl-1-phenyl-et...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(C)(C)c1ccccc1 |r,t:1| Show InChI InChI=1S/C25H30O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h6-11,14-15,19-20,26H,12-13H2,1-5H3/t19-,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50133543 ((6aR,10aR)-6,6,9-Trimethyl-3-(2-phenyl-[1,3]dithio...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(SCCS1)c1ccccc1 |t:1| Show InChI InChI=1S/C25H28O2S2/c1-16-9-10-20-19(13-16)23-21(26)14-18(15-22(23)27-24(20,2)3)25(28-11-12-29-25)17-7-5-4-6-8-17/h4-9,14-15,19-20,26H,10-13H2,1-3H3/t19-,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50133543 ((6aR,10aR)-6,6,9-Trimethyl-3-(2-phenyl-[1,3]dithio...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(SCCS1)c1ccccc1 |t:1| Show InChI InChI=1S/C25H28O2S2/c1-16-9-10-20-19(13-16)23-21(26)14-18(15-22(23)27-24(20,2)3)25(28-11-12-29-25)17-7-5-4-6-8-17/h4-9,14-15,19-20,26H,10-13H2,1-3H3/t19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50133545 (((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(=O)c1ccccc1 |t:1| Show InChI InChI=1S/C23H24O3/c1-14-9-10-18-17(11-14)21-19(24)12-16(13-20(21)26-23(18,2)3)22(25)15-7-5-4-6-8-15/h4-9,12-13,17-18,24H,10-11H2,1-3H3/t17-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM60994 ((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...) Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11| 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/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM60994 ((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...) Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11| 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/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50133548 ((6aR,10aR)-3-Benzyl-6,6,9-trimethyl-6a,7,10,10a-te...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Cc3ccccc3)cc1OC2(C)C |t:1| Show InChI InChI=1S/C23H26O2/c1-15-9-10-19-18(11-15)22-20(24)13-17(12-16-7-5-4-6-8-16)14-21(22)25-23(19,2)3/h4-9,13-14,18-19,24H,10-12H2,1-3H3/t18-,19-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50133548 ((6aR,10aR)-3-Benzyl-6,6,9-trimethyl-6a,7,10,10a-te...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Cc3ccccc3)cc1OC2(C)C |t:1| Show InChI InChI=1S/C23H26O2/c1-15-9-10-19-18(11-15)22-20(24)13-17(12-16-7-5-4-6-8-16)14-21(22)25-23(19,2)3/h4-9,13-14,18-19,24H,10-12H2,1-3H3/t18-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	86	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 2 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50133545 (((6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-...) Show SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(=O)c1ccccc1 |t:1| Show InChI InChI=1S/C23H24O3/c1-14-9-10-18-17(11-14)21-19(24)12-16(13-20(21)26-23(18,2)3)22(25)15-7-5-4-6-8-15/h4-9,12-13,17-18,24H,10-11H2,1-3H3/t17-,18-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	297	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee-Memphis Curated by ChEMBL					Assay Description Binding affinity towards Cannabinoid receptor 1 using CP55,940 as radioligand in HEK293 EBNA cells				Bioorg Med Chem Lett 13: 3487-90 (2003) BindingDB Entry DOI: 10.7270/Q2251HMM
					More data for this Ligand-Target Pair