Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 10898   

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))	BDBM576619 (US11472787, Compound CP 55 940) Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@H]2CCCO)c(O)c1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	0.900	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM576619 (US11472787, Compound CP 55 940) Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@H]2CCCO)c(O)c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	1.73	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50288368 (CHEMBL4161934 | US11472787, Compound 10,11-EDP-EA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NCCO Show InChI InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-11-14-17-22-23(28-22)18-15-12-9-10-13-16-19-24(27)25-20-21-26/h3-4,6-7,10-15,22-23,26H,2,5,8-9,16-21H2,1H3,(H,25,27)/b4-3-,7-6-,13-10-,14-11-,15-12-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	0.430	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50288368 (CHEMBL4161934 | US11472787, Compound 10,11-EDP-EA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NCCO Show InChI InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-11-14-17-22-23(28-22)18-15-12-9-10-13-16-19-24(27)25-20-21-26/h3-4,6-7,10-15,22-23,26H,2,5,8-9,16-21H2,1H3,(H,25,27)/b4-3-,7-6-,13-10-,14-11-,15-12-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	22.5	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50288370 (CHEMBL4169198 | US11472787, Compound 10,11-EDP-CA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NC1CC1 Show InChI InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-11-14-17-23-24(28-23)18-15-12-9-10-13-16-19-25(27)26-22-20-21-22/h3-4,6-7,10-15,22-24H,2,5,8-9,16-21H2,1H3,(H,26,27)/b4-3-,7-6-,13-10-,14-11-,15-12-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	0.460	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50288371 (CHEMBL4177060 | US11472787, Compound 10,11-EDP-IA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NC(C)CO Show InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-12-15-18-23-24(29-23)19-16-13-10-11-14-17-20-25(28)26-22(2)21-27/h4-5,7-8,11-16,22-24,27H,3,6,9-10,17-21H2,1-2H3,(H,26,28)/b5-4-,8-7-,14-11-,15-12-,16-13-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	0.0800	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50288369 (CHEMBL4172580 | US11472787, Compound 10,11-EDP-NA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NCCCO Show InChI InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-11-14-18-23-24(29-23)19-15-12-9-10-13-16-20-25(28)26-21-17-22-27/h3-4,6-7,10-15,23-24,27H,2,5,8-9,16-22H2,1H3,(H,26,28)/b4-3-,7-6-,13-10-,14-11-,15-12-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	0.190	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50288369 (CHEMBL4172580 | US11472787, Compound 10,11-EDP-NA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NCCCO Show InChI InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-11-14-18-23-24(29-23)19-15-12-9-10-13-16-20-25(28)26-21-17-22-27/h3-4,6-7,10-15,23-24,27H,2,5,8-9,16-22H2,1H3,(H,26,28)/b4-3-,7-6-,13-10-,14-11-,15-12-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	7.30	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50288370 (CHEMBL4169198 | US11472787, Compound 10,11-EDP-CA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NC1CC1 Show InChI InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-11-14-17-23-24(28-23)18-15-12-9-10-13-16-19-25(27)26-22-20-21-22/h3-4,6-7,10-15,22-24H,2,5,8-9,16-21H2,1H3,(H,26,27)/b4-3-,7-6-,13-10-,14-11-,15-12-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	0.0300	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50288371 (CHEMBL4177060 | US11472787, Compound 10,11-EDP-IA) Show SMILES CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)NC(C)CO Show InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-12-15-18-23-24(29-23)19-16-13-10-11-14-17-20-25(28)26-22(2)21-27/h4-5,7-8,11-16,22-24,27H,3,6,9-10,17-21H2,1-2H3,(H,26,28)/b5-4-,8-7-,14-11-,15-12-,16-13-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	0.0700	n/a	n/a	n/a	n/a
TBA					Assay Description Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FI...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QC06SQ
					More data for this Ligand-Target Pair