Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50015266   

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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153628 (4-[3-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc2ccccc2c1 |c:21| Show InChI InChI=1S/C28H28N2O/c1-2-6-21-17-22(10-9-20(21)5-1)23-18-24-11-12-25(19-23)30(24)15-4-16-31-28-8-3-7-27-26(28)13-14-29-27/h1-3,5-10,13-14,17-18,24-25,29H,4,11-12,15-16,19H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153629 (4-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2[nH]ccc12 |c:8| Show InChI InChI=1S/C27H26N2O/c1-2-5-20-16-21(9-8-19(20)4-1)22-17-23-10-11-24(18-22)29(23)14-15-30-27-7-3-6-26-25(27)12-13-28-26/h1-9,12-13,16-17,23-24,28H,10-11,14-15,18H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153621 ((S)-1-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1...) Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc(Cl)c(Cl)c1 |c:22| Show InChI InChI=1S/C24H24Cl2N2O2/c25-21-7-4-15(12-22(21)26)16-10-17-5-6-18(11-16)28(17)13-19(29)14-30-24-3-1-2-23-20(24)8-9-27-23/h1-4,7-10,12,17-19,27,29H,5-6,11,13-14H2/t17?,18?,19-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153630 (5-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2ncccc12 |c:8| Show InChI InChI=1S/C28H26N2O/c1-2-6-21-17-22(11-10-20(21)5-1)23-18-24-12-13-25(19-23)30(24)15-16-31-28-9-3-8-27-26(28)7-4-14-29-27/h1-11,14,17-18,24-25H,12-13,15-16,19H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153627 (8-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2cccnc12 |c:8| Show InChI InChI=1S/C28H26N2O/c1-2-6-22-17-23(11-10-20(22)5-1)24-18-25-12-13-26(19-24)30(25)15-16-31-27-9-3-7-21-8-4-14-29-28(21)27/h1-11,14,17-18,25-26H,12-13,15-16,19H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153619 (4-{2-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]...) Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2CCOc1cccc2[nH]ccc12 |t:9| Show InChI InChI=1S/C23H22Cl2N2O/c24-20-7-4-15(14-21(20)25)16-12-17-5-6-18(13-16)27(17)10-11-28-23-3-1-2-22-19(23)8-9-26-22/h1-4,7-9,12,14,17-18,26H,5-6,10-11,13H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153625 ((S)-1-(1H-Indol-4-yloxy)-3-(3-naphthalen-2-yl-8-az...) Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc2ccccc2c1 |c:22| Show InChI InChI=1S/C28H28N2O2/c31-25(18-32-28-7-3-6-27-26(28)12-13-29-27)17-30-23-10-11-24(30)16-22(15-23)21-9-8-19-4-1-2-5-20(19)14-21/h1-9,12-15,23-25,29,31H,10-11,16-18H2/t23?,24?,25-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153633 (4-{3-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]...) Show SMILES Clc1ccc(cc1Cl)C1=CC2CCC(C1)N2CCCOc1cccc2[nH]ccc12 |t:9| Show InChI InChI=1S/C24H24Cl2N2O/c25-21-8-5-16(15-22(21)26)17-13-18-6-7-19(14-17)28(18)11-2-12-29-24-4-1-3-23-20(24)9-10-27-23/h1,3-5,8-10,13,15,18-19,27H,2,6-7,11-12,14H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153632 (1H-4-indolyl 3-[3-(1H-3-indolyl)-8-azabicyclo[3.2....) Show SMILES C(COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12 |c:21| Show InChI InChI=1S/C26H27N3O/c1-2-6-24-21(5-1)23(17-28-24)18-15-19-9-10-20(16-18)29(19)13-4-14-30-26-8-3-7-25-22(26)11-12-27-25/h1-3,5-8,11-12,15,17,19-20,27-28H,4,9-10,13-14,16H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153626 (1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2....) Show SMILES C(CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12)Oc1cccc2[nH]ccc12 |c:8| Show InChI InChI=1S/C25H25N3O/c1-2-5-23-20(4-1)22(16-27-23)17-14-18-8-9-19(15-17)28(18)12-13-29-25-7-3-6-24-21(25)10-11-26-24/h1-7,10-11,14,16,18-19,26-27H,8-9,12-13,15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153624 (1-Methyl-4-[2-(3-naphthalen-2-yl-8-aza-bicyclo[3.2...) Show SMILES Cn1ccc2c(OCCN3C4CCC3C=C(C4)c3ccc4ccccc4c3)cccc12 |c:15| Show InChI InChI=1S/C28H28N2O/c1-29-14-13-26-27(29)7-4-8-28(26)31-16-15-30-24-11-12-25(30)19-23(18-24)22-10-9-20-5-2-3-6-21(20)17-22/h2-10,13-14,17-18,24-25H,11-12,15-16,19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153631 (8-[2-(Indan-4-yloxy)-ethyl]-3-naphthalen-2-yl-8-az...) Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2CCCc12 |c:8| Show InChI InChI=1S/C28H29NO/c1-2-6-22-17-23(12-11-20(22)5-1)24-18-25-13-14-26(19-24)29(25)15-16-30-28-10-4-8-21-7-3-9-27(21)28/h1-2,4-6,8,10-12,17-18,25-26H,3,7,9,13-16,19H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153620 (5-{2-[3-(1H-Indol-2-yl)-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(CN1C2CCC1C=C(C2)c1cc2ccccc2[nH]1)Oc1cccc2ncccc12 |c:8| Show InChI InChI=1S/C26H25N3O/c1-2-7-23-18(5-1)17-25(28-23)19-15-20-10-11-21(16-19)29(20)13-14-30-26-9-3-8-24-22(26)6-4-12-27-24/h1-9,12,15,17,20-21,28H,10-11,13-14,16H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50153623 (4-[2-(3-Benzo[b]thiophen-3-yl-8-aza-bicyclo[3.2.1]...) Show SMILES C(CN1C2CCC1C=C(C2)c1csc2ccccc12)Oc1cccc2[nH]ccc12 |c:8| Show InChI InChI=1S/C25H24N2OS/c1-2-7-25-20(4-1)22(16-29-25)17-14-18-8-9-19(15-17)27(18)12-13-28-24-6-3-5-23-21(24)10-11-26-23/h1-7,10-11,14,16,18-19,26H,8-9,12-13,15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for serotonin transporter				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50153621 ((S)-1-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1...) Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc(Cl)c(Cl)c1 |c:22| Show InChI InChI=1S/C24H24Cl2N2O2/c25-21-7-4-15(12-22(21)26)16-10-17-5-6-18(11-16)28(17)13-19(29)14-30-24-3-1-2-23-20(24)8-9-27-23/h1-4,7-10,12,17-19,27,29H,5-6,11,13-14H2/t17?,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	107	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50153626 (1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2....) Show SMILES C(CN1C2CCC1C=C(C2)c1c[nH]c2ccccc12)Oc1cccc2[nH]ccc12 |c:8| Show InChI InChI=1S/C25H25N3O/c1-2-5-23-20(4-1)22(16-27-23)17-14-18-8-9-19(15-17)28(18)12-13-29-25-7-3-6-24-21(25)10-11-26-24/h1-7,10-11,14,16,18-19,26-27H,8-9,12-13,15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50153625 ((S)-1-(1H-Indol-4-yloxy)-3-(3-naphthalen-2-yl-8-az...) Show SMILES O[C@H](COc1cccc2[nH]ccc12)CN1C2CCC1C=C(C2)c1ccc2ccccc2c1 |c:22| Show InChI InChI=1S/C28H28N2O2/c31-25(18-32-28-7-3-6-27-26(28)12-13-29-27)17-30-23-10-11-24(30)16-22(15-23)21-9-8-19-4-1-2-5-20(19)14-21/h1-9,12-15,23-25,29,31H,10-11,16-18H2/t23?,24?,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	173	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50153629 (4-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(CN1C2CCC1C=C(C2)c1ccc2ccccc2c1)Oc1cccc2[nH]ccc12 |c:8| Show InChI InChI=1S/C27H26N2O/c1-2-5-20-16-21(9-8-19(20)4-1)22-17-23-10-11-24(18-22)29(23)14-15-30-27-7-3-6-26-25(27)12-13-28-26/h1-9,12-13,16-17,23-24,28H,10-11,14-15,18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50153620 (5-{2-[3-(1H-Indol-2-yl)-8-aza-bicyclo[3.2.1]oct-2-...) Show SMILES C(CN1C2CCC1C=C(C2)c1cc2ccccc2[nH]1)Oc1cccc2ncccc12 |c:8| Show InChI InChI=1S/C26H25N3O/c1-2-7-23-18(5-1)17-25(28-23)19-15-20-10-11-21(16-19)29(20)13-14-30-26-9-3-8-24-22(26)6-4-12-27-24/h1-9,12,15,17,20-21,28H,10-11,13-14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description In vitro binding affinity for human 5-hydroxytryptamine 1A receptor expressed in CHO cells was determined using [3H]-8-OH-DPAT radioligand				Bioorg Med Chem Lett 14: 5281-4 (2004) Article DOI: 10.1016/j.bmcl.2004.08.030 BindingDB Entry DOI: 10.7270/Q2F76C1B
					More data for this Ligand-Target Pair