Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50048541   

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
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM29568 (CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50109283 (6-(1H-benzo[d]imidazol-1-yl)-2-(4-(4-(2-methoxyphe...) Show SMILES COc1ccccc1N1CCN(CCCCn2nc(ccc2=O)-n2cnc3ccccc23)CC1 Show InChI InChI=1S/C26H30N6O2/c1-34-24-11-5-4-10-23(24)30-18-16-29(17-19-30)14-6-7-15-32-26(33)13-12-25(28-32)31-20-27-21-8-2-3-9-22(21)31/h2-5,8-13,20H,6-7,14-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50026636 (17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic...) Show SMILES COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]rauwolscine radioligand from Alpha-2 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50109287 (6-(1H-benzo[d]imidazol-1-yl)-2-(3-(4-(2-methoxyphe...) Show SMILES COc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2cnc3ccccc23)CC1 Show InChI InChI=1S/C25H28N6O2/c1-33-23-10-5-4-9-22(23)29-17-15-28(16-18-29)13-6-14-31-25(32)12-11-24(27-31)30-19-26-20-7-2-3-8-21(20)30/h2-5,7-12,19H,6,13-18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50109284 (6-(1H-benzo[d]imidazol-1-yl)-2-(3-(4-(2-chlorophen...) Show SMILES Clc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2cnc3ccccc23)CC1 Show InChI InChI=1S/C24H25ClN6O/c25-19-6-1-3-8-21(19)29-16-14-28(15-17-29)12-5-13-31-24(32)11-10-23(27-31)30-18-26-20-7-2-4-9-22(20)30/h1-4,6-11,18H,5,12-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50109283 (6-(1H-benzo[d]imidazol-1-yl)-2-(4-(4-(2-methoxyphe...) Show SMILES COc1ccccc1N1CCN(CCCCn2nc(ccc2=O)-n2cnc3ccccc23)CC1 Show InChI InChI=1S/C26H30N6O2/c1-34-24-11-5-4-10-23(24)30-18-16-29(17-19-30)14-6-7-15-32-26(33)13-12-25(28-32)31-20-27-21-8-2-3-9-22(21)31/h2-5,8-13,20H,6-7,14-19H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]rauwolscine radioligand from Alpha-2 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50109284 (6-(1H-benzo[d]imidazol-1-yl)-2-(3-(4-(2-chlorophen...) Show SMILES Clc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2cnc3ccccc23)CC1 Show InChI InChI=1S/C24H25ClN6O/c25-19-6-1-3-8-21(19)29-16-14-28(15-17-29)12-5-13-31-24(32)11-10-23(27-31)30-18-26-20-7-2-4-9-22(20)30/h1-4,6-11,18H,5,12-17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]rauwolscine radioligand from Alpha-2 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50109285 (2-(3-(4-(2-chlorophenyl)piperazin-1-yl)propyl)-6-(...) Show SMILES Clc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2ccnc2)CC1 Show InChI InChI=1S/C20H23ClN6O/c21-17-4-1-2-5-18(17)25-14-12-24(13-15-25)9-3-10-27-20(28)7-6-19(23-27)26-11-8-22-16-26/h1-2,4-8,11,16H,3,9-10,12-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50109286 (6-(1H-imidazol-1-yl)-2-(3-(4-(2-methoxyphenyl)pipe...) Show SMILES COc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2ccnc2)CC1 Show InChI InChI=1S/C21H26N6O2/c1-29-19-6-3-2-5-18(19)25-15-13-24(14-16-25)10-4-11-27-21(28)8-7-20(23-27)26-12-9-22-17-26/h2-3,5-9,12,17H,4,10-11,13-16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	115	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50109287 (6-(1H-benzo[d]imidazol-1-yl)-2-(3-(4-(2-methoxyphe...) Show SMILES COc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2cnc3ccccc23)CC1 Show InChI InChI=1S/C25H28N6O2/c1-33-23-10-5-4-9-22(23)29-17-15-28(16-18-29)13-6-14-31-25(32)12-11-24(27-31)30-19-26-20-7-2-3-8-21(20)30/h2-5,7-12,19H,6,13-18H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]rauwolscine radioligand from Alpha-2 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50109285 (2-(3-(4-(2-chlorophenyl)piperazin-1-yl)propyl)-6-(...) Show SMILES Clc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2ccnc2)CC1 Show InChI InChI=1S/C20H23ClN6O/c21-17-4-1-2-5-18(17)25-14-12-24(13-15-25)9-3-10-27-20(28)7-6-19(23-27)26-11-8-22-16-26/h1-2,4-8,11,16H,3,9-10,12-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	437	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]rauwolscine radioligand from Alpha-2 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50109286 (6-(1H-imidazol-1-yl)-2-(3-(4-(2-methoxyphenyl)pipe...) Show SMILES COc1ccccc1N1CCN(CCCn2nc(ccc2=O)-n2ccnc2)CC1 Show InChI InChI=1S/C21H26N6O2/c1-29-19-6-3-2-5-18(19)25-15-13-24(14-16-25)10-4-11-27-21(28)8-7-20(23-27)26-12-9-22-17-26/h2-3,5-9,12,17H,4,10-11,13-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	673	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]rauwolscine radioligand from Alpha-2 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50073444 (2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2...) Show SMILES Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1 Show InChI InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	n/a	n/a	281	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity by its ability to displace [3H]prazosin radioligand from Alpha-1 adrenergic receptor on rat cerebral cortex				Bioorg Med Chem Lett 12: 437-40 (2002) BindingDB Entry DOI: 10.7270/Q2XW4N1S
					More data for this Ligand-Target Pair