Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50070558'   

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 (GUINEA PIG)	BDBM50070558 (1-(3-(3,4-dichlorophenyl)-3-{2-[1'-methylspiro[1,2...) Show SMILES CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)NCCc3ccccc43)(C2)c2ccc(Cl)c(Cl)c2)c1 |(13.19,-3.35,;13.17,-4.89,;14.5,-5.68,;11.82,-5.65,;10.5,-4.86,;10.52,-3.32,;9.19,-2.55,;7.84,-3.3,;7.84,-4.84,;6.49,-5.59,;5.18,-4.82,;3.83,-5.58,;5.18,-3.28,;6.52,-2.51,;6.52,-.97,;5.21,-.2,;3.88,-.97,;2.55,-1.76,;1.22,-1.01,;-.12,-1.8,;.29,-3.28,;-.89,-3.11,;-2.4,-3.11,;-3.17,-1.78,;-2.4,-.46,;-.87,-.46,;-3.94,-3.09,;-5.44,-3.09,;-6.21,-1.78,;-5.44,-.46,;-6.19,.86,;-5.44,2.18,;-3.9,2.17,;-3.14,.86,;-3.91,-.46,;3.86,-2.51,;3.86,.57,;2.53,1.34,;2.51,2.88,;3.85,3.65,;3.83,5.2,;5.18,2.89,;6.51,3.68,;5.2,1.35,;9.15,-5.63,)| Show InChI InChI=1S/C38H48Cl2N3O2/c1-28(2)45-32-10-6-8-29(24-32)25-36(44)42-20-7-15-37(27-42,31-12-13-34(39)35(40)26-31)16-21-43(3)22-17-38(18-23-43)33-11-5-4-9-30(33)14-19-41-38/h4-6,8-13,24,26,28,41H,7,14-23,25,27H2,1-3H3/q+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Yamanouchi Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Neurokinin (NK1) receptor antagonistic activity was evaluated.				Bioorg Med Chem Lett 8: 1541-6 (1999) BindingDB Entry DOI: 10.7270/Q2BK1CVQ
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