Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8179   

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
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	0.5	-54.0	2.56	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM86180 (CAS_87075-17-0 | NSC_5018 | SCH 23390 | SCH23390 |...) Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1 Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	US Patent	1.24	-51.7	2.52	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	2.94	-49.5	5.67	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235778 (US9359372, DC037030) Show SMILES COc1cc2CCN3Cc4c(OC)ccc(OC)c4C[C@H]3c2cc1O |r| Show InChI InChI=1S/C20H23NO4/c1-23-18-4-5-19(24-2)15-11-21-7-6-12-8-20(25-3)17(22)10-13(12)16(21)9-14(15)18/h4-5,8,10,16,22H,6-7,9,11H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.70	-48.9	7.22	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50429044 (CHEMBL2334893 | US9359372, DC037029) Show SMILES COc1cc2CCN3Cc4cc5OCOc5cc4C[C@H]3c2cc1O |r| Show InChI InChI=1S/C19H19NO4/c1-22-17-5-11-2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(20)14(11)8-16(17)21/h5-8,15,21H,2-4,9-10H2,1H3/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	4.20	-48.6	8.19	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50387561 (CHEMBL2057455 | US9359372, DC037079) Show SMILES COc1cc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c(OC)c1 |r| Show InChI InChI=1S/C20H23NO4/c1-23-14-6-13-7-17-15-10-18(22)20(25-3)8-12(15)4-5-21(17)11-16(13)19(9-14)24-2/h6,8-10,17,22H,4-5,7,11H2,1-3H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	5.18	-48.1	9.85	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235782 (US9359372, DC037035) Show SMILES COc1ccc(OC)c2CN3CCc4cc(O)c(O)cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C19H21NO4/c1-23-18-3-4-19(24-2)14-10-20-6-5-11-7-16(21)17(22)9-12(11)15(20)8-13(14)18/h3-4,7,9,15,21-22H,5-6,8,10H2,1-2H3/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.72	-47.4	13.3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50429052 (CHEMBL2334881 | US9359372, DC037082) Show SMILES COc1c(O)ccc2C[C@@H]3N(CCc4cc5OCCOc5cc34)Cc12 |r| Show InChI InChI=1S/C20H21NO4/c1-23-20-15-11-21-5-4-13-9-18-19(25-7-6-24-18)10-14(13)16(21)8-12(15)2-3-17(20)22/h2-3,9-10,16,22H,4-8,11H2,1H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	7.51	-47.1	14.7	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235777 (US9359372, DC037013 | US9359372, DC037034) Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C20H21NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7,9,16H,5-6,8,10-11H2,1-2H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	23.6	-44.3	47.9	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235779 (US9359372, DC037032) Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C21H23NO4/c1-23-18-3-4-19(24-2)16-12-22-6-5-13-9-20-21(26-8-7-25-20)11-14(13)17(22)10-15(16)18/h3-4,9,11,17H,5-8,10,12H2,1-2H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	25.3	-44.1	49.2	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50387557 (CHEMBL2057457 | US9359372, DC037031) Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1O |r| Show InChI InChI=1S/C20H23NO2/c1-12-6-13(2)17-11-21-5-4-14-9-20(23-3)19(22)10-16(14)18(21)8-15(17)7-12/h6-7,9-10,18,22H,4-5,8,11H2,1-3H3/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	28.9	-43.8	56.4	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50429044 (CHEMBL2334893 | US9359372, DC037029) Show SMILES COc1cc2CCN3Cc4cc5OCOc5cc4C[C@H]3c2cc1O |r| Show InChI InChI=1S/C19H19NO4/c1-22-17-5-11-2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(20)14(11)8-16(17)21/h5-8,15,21H,2-4,9-10H2,1H3/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	32.2	-43.5	91.1	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM235779 (US9359372, DC037032) Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C21H23NO4/c1-23-18-3-4-19(24-2)16-12-22-6-5-13-9-20-21(26-8-7-25-20)11-14(13)17(22)10-15(16)18/h3-4,9,11,17H,5-8,10,12H2,1-2H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	40.6	-42.9	51.5	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235773 (US9359372, DC037008) Show SMILES COc1ccc(OC)c2CN3CCc4cc(OC)c(OC)cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C21H25NO4/c1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18/h5-6,9,11,17H,7-8,10,12H2,1-4H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	50.1	-42.4	101	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50387566 (CHEMBL2057441 | US9359372, DC037075) Show SMILES COc1cc2C[C@@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c(OC)c1 |r| Show InChI InChI=1S/C21H25NO4/c1-23-15-7-14-8-18-16-11-21(26-4)20(25-3)9-13(16)5-6-22(18)12-17(14)19(10-15)24-2/h7,9-11,18H,5-6,8,12H2,1-4H3/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	64.1	-41.7	114	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50387565 (CHEMBL2057443 | US9359372, DC037078) Show SMILES COc1cc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c(OC)c1 |r| Show InChI InChI=1S/C20H21NO4/c1-22-14-5-13-6-17-15-9-20-19(24-11-25-20)7-12(15)3-4-21(17)10-16(13)18(8-14)23-2/h5,7-9,17H,3-4,6,10-11H2,1-2H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	74.5	-41.4	142	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235775 (US9359372, DC037012) Show SMILES C1Oc2cc3C[C@@H]4N(CCc5cc6OCOc6cc45)Cc3cc2O1 |r| Show InChI InChI=1S/C19H17NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h4-7,15H,1-3,8-10H2/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	148	-39.6	300	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50387557 (CHEMBL2057457 | US9359372, DC037031) Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1O |r| Show InChI InChI=1S/C20H23NO2/c1-12-6-13(2)17-11-21-5-4-14-9-20(23-3)19(22)10-16(14)18(21)8-15(17)7-12/h6-7,9-10,18,22H,4-5,8,11H2,1-3H3/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	161	-39.4	456	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50387556 (CHEMBL2057438 | US9359372, DC037077) Show SMILES COc1cc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc2c1CO |r| Show InChI InChI=1S/C21H23NO5/c1-24-18-8-19(25-2)16(10-23)14-6-17-13-7-21-20(26-11-27-21)5-12(13)3-4-22(17)9-15(14)18/h5,7-8,17,23H,3-4,6,9-11H2,1-2H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	182	-39.1	324	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235780 (US9359372, DC037033) Show SMILES Cc1ccc(C)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C20H21NO2/c1-12-3-4-13(2)17-10-21-6-5-14-7-19-20(23-11-22-19)9-16(14)18(21)8-15(12)17/h3-4,7,9,18H,5-6,8,10-11H2,1-2H3/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	208	-38.8	416	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50387560 (CHEMBL2057451 | US9359372, DC037017) Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	224	-38.6	1.16E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM235775 (US9359372, DC037012) Show SMILES C1Oc2cc3C[C@@H]4N(CCc5cc6OCOc6cc45)Cc3cc2O1 |r| Show InChI InChI=1S/C19H17NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h4-7,15H,1-3,8-10H2/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	240	-38.4	1.24E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235768 (US9359372, DC037003) Show SMILES COc1ccc(OC)c2CN3CCc4cc(OC)c(OC)cc4C3Cc12 Show InChI InChI=1S/C21H25NO4/c1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18/h5-6,9,11,17H,7-8,10,12H2,1-4H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	247	-38.3	370	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235777 (US9359372, DC037013 | US9359372, DC037034) Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C20H21NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7,9,16H,5-6,8,10-11H2,1-2H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	248	-38.3	484	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235769 (US9359372, DC037006) Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)cc(OC)c(OC)c4OC |r| Show InChI InChI=1S/C22H27NO5/c1-24-18-9-13-6-7-23-12-16-14(8-17(23)15(13)11-19(18)25-2)10-20(26-3)22(28-5)21(16)27-4/h9-11,17H,6-8,12H2,1-5H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	320	-37.7	648	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM235773 (US9359372, DC037008) Show SMILES COc1ccc(OC)c2CN3CCc4cc(OC)c(OC)cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C21H25NO4/c1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18/h5-6,9,11,17H,7-8,10,12H2,1-4H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	334	-37.6	1.73E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50387560 (CHEMBL2057451 | US9359372, DC037017) Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	338	-37.6	684	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235770 (US9359372, DC037016) Show SMILES COc1cc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c(OC)c1OC |r| Show InChI InChI=1S/C21H23NO5/c1-23-19-8-13-6-16-14-9-18-17(26-11-27-18)7-12(14)4-5-22(16)10-15(13)20(24-2)21(19)25-3/h7-9,16H,4-6,10-11H2,1-3H3/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	377	-37.3	763	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM235777 (US9359372, DC037013 | US9359372, DC037034) Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C20H21NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7,9,16H,5-6,8,10-11H2,1-2H3/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	485	-36.6	2.51E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM235778 (US9359372, DC037030) Show SMILES COc1cc2CCN3Cc4c(OC)ccc(OC)c4C[C@H]3c2cc1O |r| Show InChI InChI=1S/C20H23NO4/c1-23-18-4-5-19(24-2)15-11-21-7-6-12-8-20(25-3)17(22)10-13(12)16(21)9-14(15)18/h4-5,8,10,16,22H,6-7,9,11H2,1-3H3/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	493	-36.6	626	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM235777 (US9359372, DC037013 | US9359372, DC037034) Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc12 |r| Show InChI InChI=1S/C20H21NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7,9,16H,5-6,8,10-11H2,1-2H3/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	497	-36.6	631	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235772 (US9359372, DC037022) Show SMILES COc1cc2CCN3Cc4cc(O)c(O)cc4CC3c2cc1OC Show InChI InChI=1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	498	-36.6	1.01E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235776 (US9359372, DC037027) Show SMILES COc1cc2CC3N(CCc4cc(O)c(O)cc34)Cc2c(OC)c1OC Show InChI InChI=1S/C20H23NO5/c1-24-18-8-12-6-15-13-9-17(23)16(22)7-11(13)4-5-21(15)10-14(12)19(25-2)20(18)26-3/h7-9,15,22-23H,4-6,10H2,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	522	-36.5	1.06E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50387556 (CHEMBL2057438 | US9359372, DC037077) Show SMILES COc1cc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc2c1CO |r| Show InChI InChI=1S/C21H23NO5/c1-24-18-8-19(25-2)16(10-23)14-6-17-13-7-21-20(26-11-27-21)5-12(13)3-4-22(17)9-15(14)18/h5,7-8,17,23H,3-4,6,9-11H2,1-2H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	600	-36.1	758	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50387566 (CHEMBL2057441 | US9359372, DC037075) Show SMILES COc1cc2C[C@@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c(OC)c1 |r| Show InChI InChI=1S/C21H25NO4/c1-23-15-7-14-8-18-16-11-21(26-4)20(25-3)9-13(16)5-6-22(18)12-17(14)19(10-15)24-2/h7,9-11,18H,5-6,8,12H2,1-4H3/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	730	-35.6	922	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235774 (US9359372, DC037024) Show SMILES COc1cc2CC3N(CCc4cc(O)c(O)cc34)Cc2cc1OC Show InChI InChI=1S/C19H21NO4/c1-23-18-7-12-5-15-14-9-17(22)16(21)6-11(14)3-4-20(15)10-13(12)8-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	741	-35.6	1.50E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM235771 (US9359372, DC037007) Show SMILES COc1ccc2C3Cc4cc(OC)c(OC)c(OC)c4CN3CCc2c1 Show InChI InChI=1S/C21H25NO4/c1-23-15-5-6-16-13(9-15)7-8-22-12-17-14(10-18(16)22)11-19(24-2)21(26-4)20(17)25-3/h5-6,9,11,18H,7-8,10,12H2,1-4H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.00E+3	-34.8	2.03E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM60961 (US9359372, DC037018) Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4CC3c2cc1OC Show InChI InChI=1S/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.44E+3	-33.9	2.92E+3	n/a	n/a	n/a	n/a	n/a	30
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as recepto...				US Patent US9359372 (2016) BindingDB Entry DOI: 10.7270/Q2736PSP
					More data for this Ligand-Target Pair