BDBM50029878 (2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane::CHEMBL49638

SMILES: FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F

InChI Key: InChIKey=NNQQINUYFDRYPI-SXOMAYOGSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50029878   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50029878 ((2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-be...) Show SMILES FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F |wU:16.18,wD:9.8,(5.48,-3.03,;5.21,-1.43,;6.73,-.86,;6.44,-2.13,;3.88,-.68,;2.54,-1.45,;1.21,-.68,;-.13,-1.45,;-.13,-2.99,;-1.46,-3.76,;-2.8,-2.99,;-4.13,-3.74,;-4.15,-5.28,;-2.82,-6.05,;-2.54,-4.74,;-3.33,-3.97,;-1.46,-5.3,;-.13,-6.07,;1.2,-5.3,;1.2,-3.78,;2.53,-3.01,;3.86,-3.79,;3.86,-5.33,;2.53,-6.09,;-.14,-7.61,;-1.49,-8.36,;-1.49,-9.9,;-.16,-10.69,;1.17,-9.92,;1.17,-8.38,;1.21,.86,;2.54,1.65,;3.88,.88,;2.53,3.17,;3.76,4.2,;1.28,4.19,;2.53,4.59,)| Show InChI InChI=1S/C29H27F6NO/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of binding of [125I]-SP to the CHO cell line expressing human Tachykinin receptor 1				J Med Chem 38: 4793-805 (1996) BindingDB Entry DOI: 10.7270/Q2PG1QRK
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50029878 ((2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-be...) Show SMILES FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F |wU:16.18,wD:9.8,(5.48,-3.03,;5.21,-1.43,;6.73,-.86,;6.44,-2.13,;3.88,-.68,;2.54,-1.45,;1.21,-.68,;-.13,-1.45,;-.13,-2.99,;-1.46,-3.76,;-2.8,-2.99,;-4.13,-3.74,;-4.15,-5.28,;-2.82,-6.05,;-2.54,-4.74,;-3.33,-3.97,;-1.46,-5.3,;-.13,-6.07,;1.2,-5.3,;1.2,-3.78,;2.53,-3.01,;3.86,-3.79,;3.86,-5.33,;2.53,-6.09,;-.14,-7.61,;-1.49,-8.36,;-1.49,-9.9,;-.16,-10.69,;1.17,-9.92,;1.17,-8.38,;1.21,.86,;2.54,1.65,;3.88,.88,;2.53,3.17,;3.76,4.2,;1.28,4.19,;2.53,4.59,)| Show InChI InChI=1S/C29H27F6NO/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.708	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.				J Med Chem 41: 3609-23 (1998) Article DOI: 10.1021/jm9700171 BindingDB Entry DOI: 10.7270/Q2V1260Z
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50029878 ((2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-be...) Show SMILES FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F |wU:16.18,wD:9.8,(5.48,-3.03,;5.21,-1.43,;6.73,-.86,;6.44,-2.13,;3.88,-.68,;2.54,-1.45,;1.21,-.68,;-.13,-1.45,;-.13,-2.99,;-1.46,-3.76,;-2.8,-2.99,;-4.13,-3.74,;-4.15,-5.28,;-2.82,-6.05,;-2.54,-4.74,;-3.33,-3.97,;-1.46,-5.3,;-.13,-6.07,;1.2,-5.3,;1.2,-3.78,;2.53,-3.01,;3.86,-3.79,;3.86,-5.33,;2.53,-6.09,;-.14,-7.61,;-1.49,-8.36,;-1.49,-9.9,;-.16,-10.69,;1.17,-9.92,;1.17,-8.38,;1.21,.86,;2.54,1.65,;3.88,.88,;2.53,3.17,;3.76,4.2,;1.28,4.19,;2.53,4.59,)| Show InChI InChI=1S/C29H27F6NO/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2/t26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for binding affinity by measuring displacement of [125I]-SP from human NK-1 receptor in CHO Cells				Bioorg Med Chem Lett 3: 1703-1706 (1993) Article DOI: 10.1016/S0960-894X(00)80046-3 BindingDB Entry DOI: 10.7270/Q27P8Z9B
					More data for this Ligand-Target Pair