Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1352   

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))	BDBM317578 (US9624198, 3 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...) Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CCOCC1 Show InChI InChI=1S/C24H30N4O2/c29-24(20-5-6-23(25-17-20)26-13-15-30-16-14-26)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)18-28/h1-6,17,22H,7-16,18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317586 (US9624198, 11 | US9624198, 12 | [4-(3,4-Dihydroiso...) Show SMILES CC1CN(CC(C)O1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C26H34N4O2/c1-19-16-30(17-20(2)32-19)25-8-7-22(15-27-25)26(31)28-13-10-24(11-14-28)29-12-9-21-5-3-4-6-23(21)18-29/h3-8,15,19-20,24H,9-14,16-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317585 (US9624198, 10 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...) Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CC2(COC2)C1 Show InChI InChI=1S/C25H30N4O2/c30-24(20-5-6-23(26-13-20)29-15-25(16-29)17-31-18-25)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)14-28/h1-6,13,22H,7-12,14-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317584 (US9624198, 9 | [4-(6-Methoxy-3,4-dihydroisoquinoli...) Show SMILES COC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2cc(OC)ccc2C1 Show InChI InChI=1S/C26H34N4O3/c1-32-23-5-3-21-17-29(11-7-19(21)15-23)22-8-12-28(13-9-22)26(31)20-4-6-25(27-16-20)30-14-10-24(18-30)33-2/h3-6,15-16,22,24H,7-14,17-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317577 (US9624198, 2 | [4-(7-Fluoro-3,4-dihydroisoquinolin...) Show SMILES COCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccc(F)cc2C1 Show InChI InChI=1S/C23H29FN4O2/c1-30-13-9-25-22-5-3-18(15-26-22)23(29)27-11-7-21(8-12-27)28-10-6-17-2-4-20(24)14-19(17)16-28/h2-5,14-15,21H,6-13,16H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317582 (US9624198, 7 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...) Show SMILES CC[C@@H](CO)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 |r| Show InChI InChI=1S/C24H32N4O2/c1-2-21(17-29)26-23-8-7-19(15-25-23)24(30)27-13-10-22(11-14-27)28-12-9-18-5-3-4-6-20(18)16-28/h3-8,15,21-22,29H,2,9-14,16-17H2,1H3,(H,25,26)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317586 (US9624198, 11 | US9624198, 12 | [4-(3,4-Dihydroiso...) Show SMILES CC1CN(CC(C)O1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C26H34N4O2/c1-19-16-30(17-20(2)32-19)25-8-7-22(15-27-25)26(31)28-13-10-24(11-14-28)29-12-9-21-5-3-4-6-23(21)18-29/h3-8,15,19-20,24H,9-14,16-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317576 ( [4-(3,4-Dihydroisoquinolin-2-(1H)-yl)piperidin-1-...) Show SMILES COCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H30N4O2/c1-29-15-11-24-22-7-6-19(16-25-22)23(28)26-13-9-21(10-14-26)27-12-8-18-4-2-3-5-20(18)17-27/h2-7,16,21H,8-15,17H2,1H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317589 (US9624198, 14 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...) Show SMILES FC(F)(F)C1CN(CCO1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C25H29F3N4O2/c26-25(27,28)22-17-32(13-14-34-22)23-6-5-19(15-29-23)24(33)30-11-8-21(9-12-30)31-10-7-18-3-1-2-4-20(18)16-31/h1-6,15,21-22H,7-14,16-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317579 (US9624198, 4 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...) Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CCS(=O)(=O)CC1 Show InChI InChI=1S/C24H30N4O3S/c29-24(20-5-6-23(25-17-20)26-13-15-32(30,31)16-14-26)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)18-28/h1-6,17,22H,7-16,18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317581 (1-(5-{[4-(3,4-Dihydroisoquinolin-2(1H)-yl)piperidi...) Show SMILES OC(=O)[C@H]1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 |r| Show InChI InChI=1S/C25H30N4O3/c30-24(19-7-8-23(26-16-19)29-12-3-6-22(29)25(31)32)27-14-10-21(11-15-27)28-13-9-18-4-1-2-5-20(18)17-28/h1-2,4-5,7-8,16,21-22H,3,6,9-15,17H2,(H,31,32)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317588 (US9624198, 13 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...) Show SMILES CC1(C)CN(CCO1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C26H34N4O2/c1-26(2)19-30(15-16-32-26)24-8-7-21(17-27-24)25(31)28-13-10-23(11-14-28)29-12-9-20-5-3-4-6-22(20)18-29/h3-8,17,23H,9-16,18-19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317590 (US9624198, 15 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...) Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CC2(C1)CS(=O)(=O)C2 Show InChI InChI=1S/C25H30N4O3S/c30-24(20-5-6-23(26-13-20)29-15-25(16-29)17-33(31,32)18-25)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)14-28/h1-6,13,22H,7-12,14-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317583 (US9624198, 8 | [4-(6-Fluoro-3,4-dihydroisoquinolin...) Show SMILES COC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2cc(F)ccc2C1 Show InChI InChI=1S/C25H31FN4O2/c1-32-23-9-13-30(17-23)24-5-3-19(15-27-24)25(31)28-11-7-22(8-12-28)29-10-6-18-14-21(26)4-2-20(18)16-29/h2-5,14-15,22-23H,6-13,16-17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM317580 (US9624198, 5 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...) Show SMILES COC[C@H]1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 |r| Show InChI InChI=1S/C26H34N4O2/c1-32-19-24-7-4-13-30(24)25-9-8-21(17-27-25)26(31)28-15-11-23(12-16-28)29-14-10-20-5-2-3-6-22(20)18-29/h2-3,5-6,8-9,17,23-24H,4,7,10-16,18-19H2,1H3/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				US Patent US9624198 (2017) BindingDB Entry DOI: 10.7270/Q2377BS2
					More data for this Ligand-Target Pair