Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 670   

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))	BDBM286106 (US10617673, Example 4 | US11179370, Example 4 | US...) Show SMILES CC(C)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O |r,c:21| Show InChI InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286102 ((2S,3R)-2-((S)-3-(4-chlorophenyl)-N′-((4-chl...) Show SMILES C[C@@H](O)[C@H](N\C(=N/Sc1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O |r,c:19| Show InChI InChI=1S/C26H25Cl2N5O2S/c1-16(34)23(25(29)35)30-26(32-36-21-13-11-20(28)12-14-21)33-15-22(17-5-3-2-4-6-17)24(31-33)18-7-9-19(27)10-8-18/h2-14,16,22-23,34H,15H2,1H3,(H2,29,35)(H,30,32)/t16-,22-,23+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286100 (US10617673, Example 1 | US11179370, Example 1 | US...) Show SMILES NC(=O)CN\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1 |r,c:21| Show InChI InChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)/t21-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286104 (US10617673, Example 3 | US11179370, Example 3 | US...) Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1 |r,c:23| Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286105 (US10617673, Example 3a (2S,4'R) | US11179370, Exam...) Show SMILES NC(=O)[C@H](CO)N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1 |r,c:23| Show InChI InChI=1S/C25H23Cl2N5O4S/c26-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-32(30-23)25(29-22(15-33)24(28)34)31-37(35,36)20-12-10-19(27)11-13-20/h1-13,21-22,33H,14-15H2,(H2,28,34)(H,29,31)/t21-,22-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286107 (US10617673, Example 4a (2S,4'R) | US11179370, Exam...) Show SMILES CC(C)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O |r,c:21| Show InChI InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286101 (US10617673, Example 1a (4'R) | US11179370, Example...) Show SMILES NC(=O)CN\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1 |r,c:21| Show InChI InChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)/t21-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM286103 (US10617673, Example 2a (2S,3R,4'R) | US11179370, E...) Show SMILES C[C@@H](O)[C@H](N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](C(=N1)c1ccc(Cl)cc1)c1ccccc1)C(N)=O |r,c:21| Show InChI InChI=1S/C26H25Cl2N5O4S/c1-16(34)23(25(29)35)30-26(32-38(36,37)21-13-11-20(28)12-14-21)33-15-22(17-5-3-2-4-6-17)24(31-33)18-7-9-19(27)10-8-18/h2-14,16,22-23,34H,15H2,1H3,(H2,29,35)(H,30,32)/t16-,22+,23+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jenrin Discovery, Inc. US Patent					Assay Description Compound binding to CB1R was assessed in competition displacement assays using [3H]CP-55,940 as the radioligand and crude membranes from mouse brain....				US Patent US9517228 (2016) BindingDB Entry DOI: 10.7270/Q2M90BPD
					More data for this Ligand-Target Pair