BDBM50220136 3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one::5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one::5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one::5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one::APREPITANT::CHEMBL1471::Emend::MK-0869::MK-869::US10011568, Aprepitant::US10100030, Aprepitant

SMILES: C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=ATALOFNDEOCMKK-UHFFFAOYSA-N

Data: 3 KI  20 IC50  1 EC50

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 24 hits for monomerid = 50220136   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Rat)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Cytochrome P450 3A4 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Cytochrome P450 3A4 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	20	n/a	n/a	n/a	n/a	7.4	25
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
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cGMP-dependent protein kinase 1 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 2 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 3 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Bile salt export pump (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 4 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Cytochrome P450 3A4 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	20	n/a	n/a	n/a	n/a	7.4	25
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					More data for this Ligand-Target Pair
Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		0.0794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Substance-P receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Neuromedin-K receptor (Human)	BDBM50220136 (CHEMBL1471 | 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluo...) Show SMILES Show InChI	GoogleScholar	UniChem		454	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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