Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50010458   

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 adrenergic receptor (Homo sapiens (Human))	BDBM50090647 ((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...) Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50451157 (CHEMBL2114249) Show SMILES C[C@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50451156 (CHEMBL2111563) Show SMILES C[C@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50218551 (CHEMBL2112365) Show SMILES C[C@@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity of the compound against recombinant human Alpha-1A adrenergic receptor using [125I]-HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50451157 (CHEMBL2114249) Show SMILES C[C@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m1/s1	UniProtKB/SwissProt antibodypedia 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
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50451156 (CHEMBL2111563) Show SMILES C[C@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50218551 (CHEMBL2112365) Show SMILES C[C@@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity of the compound against recombinant human Alpha-1B adrenergic receptor using [125I]-HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50451157 (CHEMBL2114249) Show SMILES C[C@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	92	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50090647 ((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...) Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50090647 ((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...) Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50451156 (CHEMBL2111563) Show SMILES C[C@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	193	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50218551 (CHEMBL2112365) Show SMILES C[C@@H]1OC(=O)N([C@@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.53E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Synaptic Pharmaceutical Corporation Curated by ChEMBL					Assay Description Tested for binding affinity of the compound against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay				Bioorg Med Chem Lett 10: 2705-7 (2000) BindingDB Entry DOI: 10.7270/Q2ZW1K5X
					More data for this Ligand-Target Pair