BDBM50313624 (6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one::CHEMBL1090742

SMILES: C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=OYLDAIRMYZMDRZ-XIJQPKCWSA-N

Data: 9 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 9 hits for monomerid = 50313624   

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
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 2007-12 (2010) Article DOI: 10.1016/j.bmcl.2010.01.065 BindingDB Entry DOI: 10.7270/Q23X86SP
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum				Bioorg Med Chem Lett 20: 2007-12 (2010) Article DOI: 10.1016/j.bmcl.2010.01.065 BindingDB Entry DOI: 10.7270/Q23X86SP
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 2007-12 (2010) Article DOI: 10.1016/j.bmcl.2010.01.065 BindingDB Entry DOI: 10.7270/Q23X86SP
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 2007-12 (2010) Article DOI: 10.1016/j.bmcl.2010.01.065 BindingDB Entry DOI: 10.7270/Q23X86SP
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human PXR induction				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum				Bioorg Med Chem Lett 20: 2007-12 (2010) Article DOI: 10.1016/j.bmcl.2010.01.065 BindingDB Entry DOI: 10.7270/Q23X86SP
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50313624 ((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum				Bioorg Med Chem Lett 20: 2007-12 (2010) Article DOI: 10.1016/j.bmcl.2010.01.065 BindingDB Entry DOI: 10.7270/Q23X86SP
					More data for this Ligand-Target Pair