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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.
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Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Substance-P receptor
Species	Rattus norvegicus (Rat)
Gene	Tacr1
Synonym	TAC1R Substance P receptor SPR NK1R NK1 receptor NK-1R NK-1 receptor neurokinin receptor 1 Tachykinin receptor 1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	407
Amino acid sequence	MDNVLPMDSDLFPNISTNTSESNQFVQPTWQIVLWAAAYTVIVVTSVVGNVVVIWIILAHKRMRTVTNYFLVNLAFAEACMAAFNTVVNFTYAVHNVWYYGLFYCKFHNFFPIAALFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVIFVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNRTYEKAYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHVFFLLPYINPDLYLKKFIQQVYLASMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQSSVYKVSRLETTISTVVGAHEEEPEEGPKATPSSLDLTSNGSSRSNSKTMTESSSFYSNMLA
UniProt	P14600
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	CHEMBL4027
IUPHAR	360
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	GW823296X UNII-IIU6V0W3JD AKOS030231272 CHEMBL2105667 (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 DB12427 SB17117 BDBM50442585 IIU6V0W3JD XWNBGDJPEXZSQM-VZOBGQTKSA-N D09650 Orvepitant (USAN/INN) (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 GW823296 SCHEMBL1421784 579475-18-6 NCGC00386593-01 ZINC56898864 D0P1YE Orvepitant [USAN:INN] (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 [ 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	0.0316 nM	PMID24075145	BindingDB

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