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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Substance-P receptor
Species	Meriones unguiculatus (Mongolian jird)
Gene	TACR1
Synonym	NK-1 receptor NK-1R SPR Tachykinin receptor 1
Disease	N/A for non-human GPCRs
Length	407
Amino acid sequence	MDNVLPGDSDLFPNISTNSSESNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVIFVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPEHPNRTYEKAYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHVFFLLPYINPDLYVKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEDEAEEGPKATPSSLDLTSNGSSRSNSKTMTESSSFYSNMLA
UniProt	Q5DUB1
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1764942
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	Orvepitant
Molecular formula	C31H35F7N4O2
IUPAC name	(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
Molecular weight	628.636
Hydrogen bond acceptor	10
Hydrogen bond donor	0
XlogP	5.4
Synonyms	(2R,4S)-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-4-[(8aS)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-piperidinecarboxamide D0P1YE Orvepitant [USAN:INN] AKOS030231272 GW823296X UNII-IIU6V0W3JD (2R,4S)-N-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-((S)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)piperidine-1-c CHEMBL2105667 DB12427 SB17117 BDBM50442585 IIU6V0W3JD XWNBGDJPEXZSQM-VZOBGQTKSA-N (2R,4S)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-((S)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)piperidine-1-carboxamide D09650 Orvepitant (USAN/INN) 579475-18-6 GW823296 SCHEMBL1421784 NCGC00386593-01 ZINC56898864 [ Show all ]
Inchi Key	XWNBGDJPEXZSQM-VZOBGQTKSA-N
Inchi ID	InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
PubChem CID	9852175
ChEMBL	CHEMBL2105667
IUPHAR	N/A
BindingDB	50442585
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.03162 nM	PMID24075145	ChEMBL

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