Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50039299   

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
Translocator protein (Rattus norvegicus (rat))	BDBM50327234 (2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...) Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50327236 (2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...) Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50327238 (2-[2-(4'-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a...) Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C21H26N4O2/c1-6-24(7-2)19(26)13-18-20(16-8-10-17(27-5)11-9-16)23-25-15(4)12-14(3)22-21(18)25/h8-12H,6-7,13H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50327235 (2-[5,7-Dimethyl-2-(4-(prop-2-yn-1-yloxy)phenyl)pyr...) Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC#C)cc1 Show InChI InChI=1S/C23H26N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h1,9-12,14H,7-8,13,15H2,2-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50327237 (2-[2-(4'-Ethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]...) Show SMILES CCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C22H28N4O2/c1-6-25(7-2)20(27)14-19-21(17-9-11-18(12-10-17)28-8-3)24-26-16(5)13-15(4)23-22(19)26/h9-13H,6-8,14H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50243007 (2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazo...) Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCCF)cc1 Show InChI InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM22032 (1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...) Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from TSPO in rat kidney				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50327234 (2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...) Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of 5-HT1B receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50327234 (2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...) Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of 5-HT2B receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50327234 (2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...) Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of kappa opioid receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50327236 (2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...) Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of kappa opioid receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50327236 (2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...) Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of 5-HT1B receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50327236 (2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...) Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of Alpha-1B adrenergic receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50327237 (2-[2-(4'-Ethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]...) Show SMILES CCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C22H28N4O2/c1-6-25(7-2)20(27)14-19-21(17-9-11-18(12-10-17)28-8-3)24-26-16(5)13-15(4)23-22(19)26/h9-13H,6-8,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of 5-HT1B receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50327235 (2-[5,7-Dimethyl-2-(4-(prop-2-yn-1-yloxy)phenyl)pyr...) Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC#C)cc1 Show InChI InChI=1S/C23H26N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h1,9-12,14H,7-8,13,15H2,2-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of 5-HT1B receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50327234 (2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...) Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of delta opioid receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50327236 (2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...) Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sydney Curated by ChEMBL					Assay Description Inhibition of delta opioid receptor				Bioorg Med Chem Lett 20: 5799-802 (2010) Article DOI: 10.1016/j.bmcl.2010.07.135 BindingDB Entry DOI: 10.7270/Q2WS8V6P
					More data for this Ligand-Target Pair