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GPCR

Name	Substance-P receptor
Species	Cavia porcellus (Guinea pig)
Gene	TACR1
Synonym	NK-1 receptor NK-1R SPR Tachykinin receptor 1
Disease	N/A for non-human GPCRs
Length	407
Amino acid sequence	MDNVLPVDSDLFPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPSHPDKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAADYEGLEMKSTRYFQTQGSVYKVSRLETTISTVVGAHEEDPEEGPKATPSSLDLTSNGSSRSNSKTVTESSSFYSNMLS
UniProt	P30547
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	CHEMBL3942
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	RP 67580
Molecular formula	C29H30N2O2
IUPAC name	(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Molecular weight	438.571
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.7
Synonyms	(3aR,7aR)-2-[1-Imino-2-(2-methoxy-phenyl)-ethyl]-7,7-diphenyl-octahydro-isoindol-4-one 2-[1-Imino-2-(2-methoxy-phenyl)-ethyl]-7,7-diphenyl-octahydro-isoindol-4-one AJ-45635 CTK8E8994 PDSP1_000658 SCHEMBL4349316 (3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-di(phenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one 4H-Isoindol-4-one, octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-, (3aR,7aR)- BDBM50029885 GTPL3522 Tocris-1635 (3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2-(2-METHOXYPHENYL)ETHYL]-7,7-DIPHENYL-4H-ISOINDOL-4-ONE 7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one MolPort-003-983-675 RP67580 ZINC3795331 (3aR,7aR)-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-4-perhydroisoindolone AKOS022181016 D08KXE PDSP2_000649 SR-01000597596 (3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one 4H-Isoindol-4-one, octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-, (3aR-cis)- C-35556 J-006783 RP 68651 UNII-49U9M41BGY (3aR,7aR)-2-(1-Imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenylhexahydro-1H-isoindol-4(2H)-one 135911-02-3 AC1L32K1 CHEMBL131171 NCGC00025240-01 RT-015449 (3aR,7aR)-2-[1-Imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenylperhydro-4-isoindolone 49U9M41BGY B6810 FT-0643247 RP 67,580 SR-01000597596-1 (3ar,7ar)-7,7-diphenyl-2-[1-imino-2-(2-methoxyphenyl)-ethyl] perhydroisoindol-4-one CC-00529 LS-84754 RP-67580 VWBOQFANCXZMAU-LOSJGSFVSA-N [ Show all ]
Inchi Key	VWBOQFANCXZMAU-LOSJGSFVSA-N
Inchi ID	InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
PubChem CID	107686
ChEMBL	CHEMBL131171
IUPHAR	3522
BindingDB	50029885
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	32.0 nM	PMID8576917	BindingDB,ChEMBL
Kd	63.1 nM	Bioorg. Med. Chem. Lett., (1992) 2:1:37	ChEMBL
Ki	36.0 nM	PMID8627566	BindingDB

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