Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50030774   

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
Transporter (Rattus norvegicus (rat))	BDBM50198230 ((S)-2-((S)-(2-iodophenoxy)(phenyl)methyl)morpholin...) Show SMILES Ic1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 Show InChI InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Transporter (Rattus norvegicus (rat))	BDBM50301211 ((2R,3S)-2-[(2-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1ccccc1O[C@H]([C@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50301213 ((2R,3S)-2-[(4-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1ccc(O[C@H]([C@H]2CNCCO2)c2ccccc2)cc1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-6-8-15(9-7-14)21-17(13-4-2-1-3-5-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50301211 ((2R,3S)-2-[(2-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1ccccc1O[C@H]([C@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	51.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Transporter (Rattus norvegicus (rat))	BDBM50264064 ((2S,3S)-iodoreboxetine | (S)-2-((S)-(2-ethoxypheno...) Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccc(I)cc1 |r| Show InChI InChI=1S/C19H22INO3/c1-2-22-16-5-3-4-6-17(16)24-19(18-13-21-11-12-23-18)14-7-9-15(20)10-8-14/h3-10,18-19,21H,2,11-13H2,1H3/t18-,19-/m0/s1	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Transporter (Rattus norvegicus (rat))	BDBM50264063 ((2R,3S)-iodoreboxetine | (R)-2-((S)-(2-ethoxypheno...) Show SMILES CCOc1ccccc1O[C@H]([C@H]1CNCCO1)c1ccc(I)cc1 |r| Show InChI InChI=1S/C19H22INO3/c1-2-22-16-5-3-4-6-17(16)24-19(18-13-21-11-12-23-18)14-7-9-15(20)10-8-14/h3-10,18-19,21H,2,11-13H2,1H3/t18-,19+/m1/s1	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	58.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50301212 ((2R,3S)-2-[(3-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1cccc(O[C@H]([C@H]2CNCCO2)c2ccccc2)c1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-7-4-8-15(11-14)21-17(13-5-2-1-3-6-13)16-12-19-9-10-20-16/h1-8,11,16-17,19H,9-10,12H2/t16-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	154	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50301211 ((2R,3S)-2-[(2-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1ccccc1O[C@H]([C@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	526	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35,428 from DAT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Transporter (Rattus norvegicus (rat))	BDBM50301213 ((2R,3S)-2-[(4-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1ccc(O[C@H]([C@H]2CNCCO2)c2ccccc2)cc1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-6-8-15(9-7-14)21-17(13-4-2-1-3-5-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Transporter (Rattus norvegicus (rat))	BDBM50301212 ((2R,3S)-2-[(3-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1cccc(O[C@H]([C@H]2CNCCO2)c2ccccc2)c1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-7-4-8-15(11-14)21-17(13-5-2-1-3-6-13)16-12-19-9-10-20-16/h1-8,11,16-17,19H,9-10,12H2/t16-,17+/m1/s1	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50301212 ((2R,3S)-2-[(3-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1cccc(O[C@H]([C@H]2CNCCO2)c2ccccc2)c1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-7-4-8-15(11-14)21-17(13-5-2-1-3-6-13)16-12-19-9-10-20-16/h1-8,11,16-17,19H,9-10,12H2/t16-,17+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35,428 from DAT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50301213 ((2R,3S)-2-[(4-Iodophenoxy)phenylmethyl]morpholine ...) Show SMILES Ic1ccc(O[C@H]([C@H]2CNCCO2)c2ccccc2)cc1 |r| Show InChI InChI=1S/C17H18INO2/c18-14-6-8-15(9-7-14)21-17(13-4-2-1-3-5-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Displacement of [3H]WIN-35,428 from DAT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis				Bioorg Med Chem Lett 19: 4996-8 (2009) Article DOI: 10.1016/j.bmcl.2009.07.064 BindingDB Entry DOI: 10.7270/Q22V2G5N
					More data for this Ligand-Target Pair