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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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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	NKP608
Molecular formula	C31H24ClF6N3O2
IUPAC name	N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide
Molecular weight	619.992
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	7.6
Synonyms	(2r,4s)-n-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-chlorobenzyl)piperidin-4-yl]quinoline-4-carboxamide AV-608 HY-18006 4-Quinolinecarboxamide, N-(1-(3,5-bis(trifluoromethyl)benzoyl)-2-((4-chlorophenyl)methyl)-4-piperidinyl)-, (2R-trans)- CGP-608 nk 608 SCHEMBL155207 ZINC3946509 ((2r,4s)-N-[1-{3,5-bis(trifluoromethyl)-benzoyl}-2-(4-chloro-benzyl)-4-piperidinyl]-quinoline-4-carboxamide) 987K1SBI71 CS-1077 NKP 608 177707-12-9 BDBM50418331 N-((2R,4S)-1-(3,5-bis(trifluoromethyl)benzoyl)-2-(4-chlorobenzyl)piperidin-4-yl)quinoline-4-carboxamide NXLUTEDAEFXMQR-BJKOFHAPSA-N NK 608;NK-608 UNII-987K1SBI71 (2R,4S)-N-[1-(3,5-Bis-trifluoromethyl-benzoyl)-2-(4-chloro-benzyl)-piperidin-4-yl]-quinoline4-carboxamide AKOS030526662 DTXSID30432754 NKP-608 3930AH C31H24ClF6N3O2 NCGC00378898-01 SC-94533 707N129 CHEMBL1765508 NK608 W-5245 [ Show all ]
Inchi Key	NXLUTEDAEFXMQR-BJKOFHAPSA-N
Inchi ID	InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
PubChem CID	9917079
ChEMBL	CHEMBL1765508
IUPHAR	N/A
BindingDB	50418331
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
IC50	12.59 nM	PMID21421318	ChEMBL

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