Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50012309   

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))	BDBM50117177 (1N-[2-hydroxy-1-methyl-(1R)-ethyl]-2-methyl-(2R,5Z...) Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CC[C@@H](C)C(=O)N[C@H](C)CO Show InChI InChI=1S/C24H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)24(27)25-23(3)21-26/h8-9,11-12,14-15,17-18,22-23,26H,4-7,10,13,16,19-21H2,1-3H3,(H,25,27)/b9-8-,12-11-,15-14-,18-17-/t22-,23-/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	7.42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM85675 (Anandamide + PMSF | CHEMBL321585) Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO Show InChI InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	34.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM22988 ((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...) Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	39.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50056457 ((8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trien...) Show SMILES CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO Show InChI InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	53.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50117178 (1N-[2-hydroxy-1-methyl-(1R)-ethyl]-2-methyl-(2S,5Z...) Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](C)C(=O)N[C@H](C)CO Show InChI InChI=1S/C24H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)24(27)25-23(3)21-26/h8-9,11-12,14-15,17-18,22-23,26H,4-7,10,13,16,19-21H2,1-3H3,(H,25,27)/b9-8-,12-11-,15-14-,18-17-/t22-,23+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	185	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50117180 (1N-[2-hydroxy-1-methyl-(1S)-ethyl]-2-methyl-(2R,5Z...) Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CC[C@@H](C)C(=O)N[C@@H](C)CO Show InChI InChI=1S/C24H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)24(27)25-23(3)21-26/h8-9,11-12,14-15,17-18,22-23,26H,4-7,10,13,16,19-21H2,1-3H3,(H,25,27)/b9-8-,12-11-,15-14-,18-17-/t22-,23+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	233	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50117179 (1N-[2-hydroxy-1-methyl-(1S)-ethyl]-2-methyl-(2S,5Z...) Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](C)C(=O)N[C@@H](C)CO Show InChI InChI=1S/C24H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)24(27)25-23(3)21-26/h8-9,11-12,14-15,17-18,22-23,26H,4-7,10,13,16,19-21H2,1-3H3,(H,25,27)/b9-8-,12-11-,15-14-,18-17-/t22-,23-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	389	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50056456 ((11Z,14Z)-Icosa-11,14-dienoic acid (2-hydroxy-ethy...) Show SMILES CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NCCO Show InChI InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	>1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kennesaw State University Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]				J Med Chem 45: 3649-59 (2002) BindingDB Entry DOI: 10.7270/Q2DB815G
					More data for this Ligand-Target Pair