Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3053   

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 (Rattus norvegicus (rat))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.650	-53.3	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27337 (1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-...) Show SMILES CCNC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)C(N)=O Show InChI InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	-53.1	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.900	-52.5	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27341 (8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCCCC1)-c1ccccc1Cl Show InChI InChI=1S/C22H19Cl2N5/c23-15-8-10-16(11-9-15)29-20(17-6-2-3-7-18(17)24)27-19-21(25-14-26-22(19)29)28-12-4-1-5-13-28/h2-3,6-11,14H,1,4-5,12-13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.10	-50.4	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27341 (8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCCCC1)-c1ccccc1Cl Show InChI InChI=1S/C22H19Cl2N5/c23-15-8-10-16(11-9-15)29-20(17-6-2-3-7-18(17)24)27-19-21(25-14-26-22(19)29)28-12-4-1-5-13-28/h2-3,6-11,14H,1,4-5,12-13H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.30	-50.1	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27337 (1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-...) Show SMILES CCNC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)C(N)=O Show InChI InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.80	-49.6	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27343 (8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(4-methylp...) Show SMILES CN1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H20Cl2N6/c1-28-10-12-29(13-11-28)21-19-22(26-14-25-21)30(16-8-6-15(23)7-9-16)20(27-19)17-4-2-3-5-18(17)24/h2-9,14H,10-13H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.80	-49.6	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27338 (9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(piper...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(NN3CCCCC3)ncnc12)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C22H19Cl3N6/c23-14-4-7-16(8-5-14)31-21(17-9-6-15(24)12-18(17)25)28-19-20(26-13-27-22(19)31)29-30-10-2-1-3-11-30/h4-9,12-13H,1-3,10-11H2,(H,26,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60	-49.0	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27340 (9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piper...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCCCC1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C22H18Cl3N5/c23-14-4-7-16(8-5-14)30-20(17-9-6-15(24)12-18(17)25)28-19-21(26-13-27-22(19)30)29-10-2-1-3-11-29/h4-9,12-13H,1-3,10-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.20	-48.6	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27342 (9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-met...) Show SMILES CN1CCN(CC1)c1ncnc2n(c(nc12)-c1ccc(Cl)cc1Cl)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H19Cl3N6/c1-29-8-10-30(11-9-29)21-19-22(27-13-26-21)31(16-5-2-14(23)3-6-16)20(28-19)17-7-4-15(24)12-18(17)25/h2-7,12-13H,8-11H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.20	-48.1	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27342 (9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-met...) Show SMILES CN1CCN(CC1)c1ncnc2n(c(nc12)-c1ccc(Cl)cc1Cl)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H19Cl3N6/c1-29-8-10-30(11-9-29)21-19-22(27-13-26-21)31(16-5-2-14(23)3-6-16)20(28-19)17-7-4-15(24)12-18(17)25/h2-7,12-13H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.90	-47.8	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27340 (9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piper...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCCCC1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C22H18Cl3N5/c23-14-4-7-16(8-5-14)30-20(17-9-6-15(24)12-18(17)25)28-19-21(26-13-27-22(19)30)29-10-2-1-3-11-29/h4-9,12-13H,1-3,10-11H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.10	-47.7	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27339 (9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophe...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(NC3CCCCC3)ncnc12)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C23H20Cl3N5/c24-14-6-9-17(10-7-14)31-22(18-11-8-15(25)12-19(18)26)30-20-21(27-13-28-23(20)31)29-16-4-2-1-3-5-16/h6-13,16H,1-5H2,(H,27,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7.10	-47.3	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM27338 (9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(piper...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(NN3CCCCC3)ncnc12)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C22H19Cl3N6/c23-14-4-7-16(8-5-14)31-21(17-9-6-15(24)12-18(17)25)28-19-20(26-13-27-22(19)31)29-30-10-2-1-3-11-30/h4-9,12-13H,1-3,10-11H2,(H,26,27,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.40	-47.2	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27339 (9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophe...) Show SMILES Clc1ccc(cc1)-n1c(nc2c(NC3CCCCC3)ncnc12)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C23H20Cl3N5/c24-14-6-9-17(10-7-14)31-22(18-11-8-15(25)12-19(18)26)30-20-21(27-13-28-23(20)31)29-16-4-2-1-3-5-16/h6-13,16H,1-5H2,(H,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	12	-46.0	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Rattus norvegicus (rat))	BDBM27343 (8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(4-methylp...) Show SMILES CN1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H20Cl2N6/c1-28-10-12-29(13-11-28)21-19-22(26-14-25-21)30(16-8-6-15(23)7-9-16)20(27-19)17-4-2-3-5-18(17)24/h2-9,14H,10-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	24	-44.2	n/a	n/a	n/a	n/a	n/a	7.4	30
Pfizer					Assay Description IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand binding experiments. The inhibition c...				J Med Chem 52: 234-7 (2009) Article DOI: 10.1021/jm8012932 BindingDB Entry DOI: 10.7270/Q2CN7276
					More data for this Ligand-Target Pair