Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50048329   

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		0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50212821 (CHEMBL3301661) Show SMILES COC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc(c1)[N+]([O-])=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OC |r,c:4,9| Show InChI InChI=1S/C30H37N5O6/c1-20-26(28(27(21(2)32-20)30(37)41-4)22-9-7-10-23(19-22)35(38)39)29(36)31-13-8-14-33-15-17-34(18-16-33)24-11-5-6-12-25(24)40-3/h5-7,9-12,19,28,32H,8,13-18H2,1-4H3,(H,31,36)/t28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50212820 (BMY-20014 | CHEMBL151910) Show SMILES CO\C(O)=C1\C(C(C(=O)NCCCN2CCN(CC2)c2ccccc2OC)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:31,t:28| Show InChI InChI=1S/C30H37N5O6/c1-20-26(28(27(21(2)32-20)30(37)41-4)22-9-7-10-23(19-22)35(38)39)29(36)31-13-8-14-33-15-17-34(18-16-33)24-11-5-6-12-25(24)40-3/h5-7,9-12,19,28,37H,8,13-18H2,1-4H3,(H,31,36)/b30-27+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50212823 (BMY-42803 | BMY-42804 | CHEMBL2115538) Show SMILES COC(=O)C1=C(C)NC(C)=C([C@@H]1c1cccc(c1)[N+]([O-])=O)C(=O)NCCCN1CCN(CC1)c1ccccc1OC |r,c:4,9| Show InChI InChI=1S/C30H37N5O6/c1-20-26(28(27(21(2)32-20)30(37)41-4)22-9-7-10-23(19-22)35(38)39)29(36)31-13-8-14-33-15-17-34(18-16-33)24-11-5-6-12-25(24)40-3/h5-7,9-12,19,28,32H,8,13-18H2,1-4H3,(H,31,36)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50212822 (CHEMBL2111202) Show SMILES CO\C(O)=C1\[C@@H](C(C(=O)n2ccnc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |r,c:17,t:14| Show InChI InChI=1S/C19H18N4O5/c1-11-15(18(24)22-8-7-20-10-22)17(16(12(2)21-11)19(25)28-3)13-5-4-6-14(9-13)23(26)27/h4-10,17,25H,1-3H3/b19-16+/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50212824 (CHEMBL2111260) Show SMILES CO\C(O)=C1\[C@H](C(C(=O)n2ccnc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |r,c:17,t:14| Show InChI InChI=1S/C19H18N4O5/c1-11-15(18(24)22-8-7-20-10-22)17(16(12(2)21-11)19(25)28-3)13-5-4-6-14(9-13)23(26)27/h4-10,17,25H,1-3H3/b19-16+/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50101817 (Adalat | Adalat Cc | Afeditab Cr | BAY-A-1040 | CH...) Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC |c:4,9| Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars		>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to displace [3H]prazosin in rat brain synaptosomes				Citation and Details BindingDB Entry DOI: 10.7270/Q22N54GM
					More data for this Ligand-Target Pair