Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50218239'   

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
Substance-P receptor (Homo sapiens (Human))	BDBM50218239 ((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...) Show SMILES CC(C)NC(=O)N1C[C@@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H](C1)c1ccc(F)cc1 Show InChI InChI=1S/C24H25F7N2O2/c1-13(2)32-22(34)33-11-20(15-4-6-19(25)7-5-15)21(12-33)35-14(3)16-8-17(23(26,27)28)10-18(9-16)24(29,30)31/h4-10,13-14,20-21H,11-12H2,1-3H3,(H,32,34)/t14-,20+,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Inc. Curated by ChEMBL					Assay Description Displacement of [3H]SP from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 17: 5191-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.085 BindingDB Entry DOI: 10.7270/Q2GT5MW7
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