Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sodium-dependent noradrenaline transporter' and Ligand = 'BDBM50428498'   

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 noradrenaline transporter (Homo sapiens (Human))	BDBM50428498 (CHEMBL2336610) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCC(=O)Nc3cccc(c3)-c3ccc4c(COC4(CCCN(C)C)c4ccc(F)cc4)c3)c3ccc(cc3oc2c1)=[N+](CC)CC |(19.16,-47.15,;19.13,-48.69,;20.44,-49.49,;20.41,-51.03,;21.72,-51.83,;21.79,-48.75,;23.12,-49.55,;24.48,-48.8,;24.5,-47.26,;25.84,-46.5,;27.16,-47.29,;27.14,-48.84,;28.46,-49.62,;29.8,-48.87,;29.83,-47.33,;28.51,-46.54,;28.53,-45,;29.88,-44.25,;28.13,-43.51,;27.02,-45.39,;31.12,-49.66,;30.34,-51,;31.88,-51.02,;32.47,-48.91,;33.79,-49.7,;35.14,-48.95,;36.46,-49.74,;37.8,-48.99,;39.12,-49.78,;40.47,-49.03,;40.49,-47.49,;41.79,-49.82,;43.14,-49.07,;44.46,-49.86,;45.8,-49.11,;45.83,-47.57,;47.13,-49.92,;48.46,-49.15,;48.46,-47.6,;49.79,-46.83,;51.12,-47.6,;51.12,-49.15,;49.79,-49.91,;52.45,-49.91,;53.78,-49.15,;55.12,-49.92,;55.11,-51.46,;53.78,-52.23,;54.1,-53.73,;55.63,-53.89,;56.26,-52.49,;57.02,-51.15,;58.56,-51.14,;59.32,-49.8,;60.87,-49.79,;61.63,-48.46,;61.64,-51.12,;57.59,-53.26,;58.93,-52.49,;60.26,-53.26,;60.25,-54.8,;61.59,-55.57,;58.92,-55.57,;57.59,-54.8,;52.45,-51.45,;25.87,-44.97,;27.21,-44.23,;27.25,-42.69,;25.93,-41.9,;24.58,-42.64,;24.55,-44.17,;23.2,-44.92,;23.18,-46.45,;21.83,-47.2,;25.96,-40.36,;27.31,-39.61,;28.63,-40.41,;24.65,-39.56,;23.3,-40.31,)| Show InChI InChI=1S/C61H71FN6O9S2/c1-7-67(8-2)48-24-27-51-55(38-48)77-56-39-49(68(9-3)10-4)25-28-52(56)60(51)53-29-26-50(40-57(53)79(73,74)75)78(71,72)64-33-13-11-12-18-58(69)63-34-31-59(70)65-47-17-14-16-42(37-47)43-19-30-54-44(36-43)41-76-61(54,32-15-35-66(5)6)45-20-22-46(62)23-21-45/h14,16-17,19-30,36-40,64H,7-13,15,18,31-35,41H2,1-6H3,(H2-,63,65,69,70,73,74,75)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine uptake at human NET expressed in COS7 cells after 5 mins by beta-counting				Bioorg Med Chem Lett 23: 323-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.089 BindingDB Entry DOI: 10.7270/Q23J3F85
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