Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50021570   

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))	BDBM50225899 ((+/-)-4-[(N-(2-methoxy-5-trifluoromethoxybenzyl)am...) Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1[C@@H]2COC[C@@H]2N[C@H]1c1ccccc1 Show InChI InChI=1S/C21H23F3N2O3/c1-27-18-8-7-15(29-21(22,23)24)9-14(18)10-25-20-16-11-28-12-17(16)26-19(20)13-5-3-2-4-6-13/h2-9,16-17,19-20,25-26H,10-12H2,1H3/t16-,17+,19+,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]substance P from NK1 human receptor expressed in IM9 cells				Bioorg Med Chem Lett 17: 6887-90 (2007) Article DOI: 10.1016/j.bmcl.2007.10.010 BindingDB Entry DOI: 10.7270/Q2GQ6XGX
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50000041 ((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...) Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1 Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.630	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]substance P from NK1 human receptor expressed in IM9 cells				Bioorg Med Chem Lett 17: 6887-90 (2007) Article DOI: 10.1016/j.bmcl.2007.10.010 BindingDB Entry DOI: 10.7270/Q2GQ6XGX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Homo sapiens (Human))	BDBM50225898 ((2-Methoxy-benzyl)-((2S,3S,3aR,6aS)-2-phenyl-octah...) Show SMILES COc1ccccc1CN[C@H]1[C@@H]2CCC[C@@H]2N[C@H]1c1ccccc1 Show InChI InChI=1S/C21H26N2O/c1-24-19-13-6-5-10-16(19)14-22-21-17-11-7-12-18(17)23-20(21)15-8-3-2-4-9-15/h2-6,8-10,13,17-18,20-23H,7,11-12,14H2,1H3/t17-,18+,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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]substance P from NK1 human receptor expressed in IM9 cells				Bioorg Med Chem Lett 17: 6887-90 (2007) Article DOI: 10.1016/j.bmcl.2007.10.010 BindingDB Entry DOI: 10.7270/Q2GQ6XGX
					More data for this Ligand-Target Pair