Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 3388   

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-2C adrenergic receptor (Homo sapiens (Human))	BDBM398510 ((rac)-{2-[(1-Methoxybutan-2-yl)amino]pyrimidin-5-y...) Show SMILES CCC(COC)Nc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccc(OC)cc2C1 Show InChI InChI=1S/C25H35N5O3/c1-4-21(17-32-2)28-25-26-14-20(15-27-25)24(31)29-11-8-22(9-12-29)30-10-7-18-5-6-23(33-3)13-19(18)16-30/h5-6,13-15,21-22H,4,7-12,16-17H2,1-3H3,(H,26,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398515 (US10323020, Example 9 | [4-(7-Fluoro-3,4-dihydrois...) Show SMILES Fc1ccc2CCN(Cc2c1)C1CCN(CC1)C(=O)c1cnc(nc1)N1CC2(COC2)C1 Show InChI InChI=1S/C24H28FN5O2/c25-20-2-1-17-3-6-29(12-18(17)9-20)21-4-7-28(8-5-21)22(31)19-10-26-23(27-11-19)30-13-24(14-30)15-32-16-24/h1-2,9-11,21H,3-8,12-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398511 ((rac)-{2-[(1-Methoxybutan-2-yl)amino]pyrimidin-5-y...) Show SMILES CCC(COC)Nc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2cc(OC)ccc2C1 Show InChI InChI=1S/C25H35N5O3/c1-4-21(17-32-2)28-25-26-14-20(15-27-25)24(31)29-11-8-22(9-12-29)30-10-7-18-13-23(33-3)6-5-19(18)16-30/h5-6,13-15,21-22H,4,7-12,16-17H2,1-3H3,(H,26,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398514 (US10323020, Example 8 | [4-(3,4-Dihydroisoquinolin...) Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1cnc(nc1)N1CC2(COC2)C1 Show InChI InChI=1S/C24H29N5O2/c30-22(20-11-25-23(26-12-20)29-14-24(15-29)16-31-17-24)27-9-6-21(7-10-27)28-8-5-18-3-1-2-4-19(18)13-28/h1-4,11-12,21H,5-10,13-17H2	PDB UniProtKB/SwissProt 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
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398508 ((rac)-[4-(7-Fluoro-3,4-dihydroisoquinolin-2(1H)-yl...) Show SMILES CCC(COC)Nc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccc(F)cc2C1 Show InChI InChI=1S/C24H32FN5O2/c1-3-21(16-32-2)28-24-26-13-19(14-27-24)23(31)29-10-7-22(8-11-29)30-9-6-17-4-5-20(25)12-18(17)15-30/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,26,27,28)	PDB UniProtKB/SwissProt 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
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398519 (US10323020, Example 13 | US10323020, Example 14 | ...) Show SMILES CC1CN(CC(C)O1)c1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C25H33N5O2/c1-18-15-30(16-19(2)32-18)25-26-13-22(14-27-25)24(31)28-11-8-23(9-12-28)29-10-7-20-5-3-4-6-21(20)17-29/h3-6,13-14,18-19,23H,7-12,15-17H2,1-2H3	PDB UniProtKB/SwissProt 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
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398508 ((rac)-[4-(7-Fluoro-3,4-dihydroisoquinolin-2(1H)-yl...) Show SMILES CCC(COC)Nc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccc(F)cc2C1 Show InChI InChI=1S/C24H32FN5O2/c1-3-21(16-32-2)28-24-26-13-19(14-27-24)23(31)29-10-7-22(8-11-29)30-9-6-17-4-5-20(25)12-18(17)15-30/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,26,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398518 (US10323020, Example 12 | [4-(3,4-Dihydroisoquinoli...) Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1cnc(nc1)N1CCS(=O)(=O)CC1 Show InChI InChI=1S/C23H29N5O3S/c29-22(20-15-24-23(25-16-20)27-11-13-32(30,31)14-12-27)26-9-6-21(7-10-26)28-8-5-18-3-1-2-4-19(18)17-28/h1-4,15-16,21H,5-14,17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398516 (US10323020, Example 10 | [4-(6-Methoxy-3,4-dihydro...) Show SMILES COc1ccc2CN(CCc2c1)C1CCN(CC1)C(=O)c1cnc(nc1)N1CC2(COC2)C1 Show InChI InChI=1S/C25H31N5O3/c1-32-22-3-2-19-13-29(7-4-18(19)10-22)21-5-8-28(9-6-21)23(31)20-11-26-24(27-12-20)30-14-25(15-30)16-33-17-25/h2-3,10-12,21H,4-9,13-17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398512 ((rac)-[4-(3,4-Dihydroisoquinolin-2(1H)-yl)piperidi...) Show SMILES CCC(COC)Nc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C24H33N5O2/c1-3-21(17-31-2)27-24-25-14-20(15-26-24)23(30)28-12-9-22(10-13-28)29-11-8-18-6-4-5-7-19(18)16-29/h4-7,14-15,21-22H,3,8-13,16-17H2,1-2H3,(H,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398519 (US10323020, Example 13 | US10323020, Example 14 | ...) Show SMILES CC1CN(CC(C)O1)c1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C25H33N5O2/c1-18-15-30(16-19(2)32-18)25-26-13-22(14-27-25)24(31)28-11-8-23(9-12-28)29-10-7-20-5-3-4-6-21(20)17-29/h3-6,13-14,18-19,23H,7-12,15-17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398513 ((rac)-[4-(3,4-Dihydroisoquinolin-2(1H)-yl)piperidi...) Show SMILES CCC(CO)Nc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H31N5O2/c1-2-20(16-29)26-23-24-13-19(14-25-23)22(30)27-11-8-21(9-12-27)28-10-7-17-5-3-4-6-18(17)15-28/h3-6,13-14,20-21,29H,2,7-12,15-16H2,1H3,(H,24,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398521 (US10323020, Example 15 | [4-(3,4-Dihydroisoquinoli...) Show SMILES CC1(C)CN(CCO1)c1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C25H33N5O2/c1-25(2)18-30(13-14-32-25)24-26-15-21(16-27-24)23(31)28-11-8-22(9-12-28)29-10-7-19-5-3-4-6-20(19)17-29/h3-6,15-16,22H,7-14,17-18H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398507 (US10323020, Example 1 | [4-(3,4-Dihydroisoquinolin...) Show SMILES COCCNc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 Show InChI InChI=1S/C22H29N5O2/c1-29-13-9-23-22-24-14-19(15-25-22)21(28)26-11-7-20(8-12-26)27-10-6-17-4-2-3-5-18(17)16-27/h2-5,14-15,20H,6-13,16H2,1H3,(H,23,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM398517 (1-(5-{[4-(3,4-Dihydroisoquinolin-2(1H)-yl)piperidi...) Show SMILES OC(=O)[C@H]1CCCN1c1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1 |r| Show InChI InChI=1S/C24H29N5O3/c30-22(19-14-25-24(26-15-19)29-10-3-6-21(29)23(31)32)27-12-8-20(9-13-27)28-11-7-17-4-1-2-5-18(17)16-28/h1-2,4-5,14-15,20-21H,3,6-13,16H2,(H,31,32)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute					Assay Description Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...				Bioorg Med Chem Lett 19: 3344-7 (2009) BindingDB Entry DOI: 10.7270/Q2PN9803
					More data for this Ligand-Target Pair