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GPCR

Name	Neuromedin-K receptor
Species	Homo sapiens (Human)
Gene	TACR3
Synonym	SP-N receptor Tac3r Nmkr NKR NK3 receptor NK-3R NK-3 receptor neuromedin K receptor neurokinin beta receptor Neurokinin B receptor Tachykinin receptor 3 [ Show all ]
Disease	Schizophrenia Schizophrenia; Schizoaffective disorders Psychotic disorders Psychiatric disorder Irritable bowel syndrome Depression Central nervous system disease Asthma [ Show all ]
Length	465
Amino acid sequence	MATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS
UniProt	P29371
Protein Data Bank	N/A
GPCR-HGmod model	P29371
3D structure model	This predicted structure model is from GPCR-EXP P29371.
BioLiP	N/A
Therapeutic Target Database	T29683
ChEMBL	CHEMBL4429
IUPHAR	362
DrugBank	BE0002371

Ligand

Name	Aprepitant
Molecular formula	C23H21F7N4O3
IUPAC name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular weight	534.435
Hydrogen bond acceptor	12
Hydrogen bond donor	2
XlogP	4.2
Synonyms	MK 0869 170729-80-3 MolPort-009-679-399 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one SB18892 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 AB01275535-01 Aprepitant,MK-0869, L-754030, Emend C23H21F7N4O3 D02968 GTPL3490 MK-869 3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one ONO 7436 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro- SR-05000001531 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one ACN-037208 Aprepitant (MK-0869) ATALOFNDEOCMKK-OITMNORJSA-N DB00673 HY-10052 MLS006011068 3-[((2R,5-bis(trifluoromethyl)benzyl]oxy}morpholino)methyl]-.delta.2-1,2,4-triazolin-5-one RL02193 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 W-5373 AB01274775-01 AKOS015969344 Aprepitant(MK-0869) BRD-K52827117-001-01-6 CS-0487 eMende L-754030 MK 869 1NF15YR6UY NSC-748825 3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one SCHEMBL264924 5-[[(2R,3S)-2-[(1R)-1-[3,5-BIS(Trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one ABP000600 Aprepitant (JAN/USAN/INN) aprepitantum CCG-220747 D0GU4K HMS2090N12 MK-869, L-754030, Emend, Aprepitant 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one ONO-7436 3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))- SR-05000001531-1 AK322012 Aprepitant [USAN:INN:JAN] BCP9000312 CHEMBL1471 Emend I06-1151 (1R,2R,3R)-Aprepitant MolPort-006-392-367 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 s1189 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 ZINC27428713 AB01274775_02 AOB6779 Aprepitant, United States Pharmacopeia (USP) Reference Standard C21555 CTK4D3687 EX-A212 L982 MK-0869 221350-96-5 NSC748825 SMR002530053 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one AC1OCFCG Aprepitant (MK-0869 L-754030) AS-14638 CHEBI:499361 HMS3714E16 MK0869 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one Q-200647 3H-1,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro- UNII-1NF15YR6UY 729A803 AKOS015895498 Aprepitant [USAN] BDBM50220136 Cinvanti Emend (TN) L 754030 [ Show all ]
Inchi Key	ATALOFNDEOCMKK-OITMNORJSA-N
Inchi ID	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
PubChem CID	135413536
ChEMBL	CHEMBL1471
IUPHAR	3490
BindingDB	50220136
DrugBank	DB00673
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	454.1 nM	PMID22574973	BindingDB,ChEMBL

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