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GPCR

Name	Substance-P receptor
Species	Homo sapiens (Human)
Gene	TACR1
Synonym	NK-1 receptor Tachykinin receptor 1 TAC1R SPR Substance P receptor neurokinin receptor 1 NK1R NK-1R NK1 receptor [ Show all ]
Disease	Cough Depression Depression; Anxiety Diabetes Eczema Nausea; Vomiting Emesis; Irritable bowel syndrome Incontinence; Anxiety disorder; Chemotherapyinduced emesis; Major depressive disorder Influenza virus Irritable bowel syndrome; Chemo therapy induced emesis; Gastric motility disorder Major depressive disorder Migraine Urinary incontinence Chemotherapy-induced nausea Cancer pain Alcohol use disorders Asthma Emesis Overactive bladder disorder Pain Respiratory tract inflammation Schizophrenia Severe mood disorders; Depression Unspecified Brain injury Mood disorder [ Show all ]
Length	407
Amino acid sequence	MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
UniProt	P25103
Protein Data Bank	2ksa, 6e59, 6hlo, 2ks9, 6hlp, 6hll, 2ksb
GPCR-HGmod model	P25103
3D structure model	This structure is from PDB ID 2ksa.
BioLiP	BL0101802, BL0437915, BL0437914, BL0437913, BL0434896, BL0101803, BL0101801
Therapeutic Target Database	T47094
ChEMBL	CHEMBL249
IUPHAR	360
DrugBank	BE0000384

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	C-35556 J-006783 RP 68651 UNII-49U9M41BGY (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)- AC1L32K1 CHEMBL131171 NCGC00025240-01 RT-015449 (3aR,7aR)-2-(1-Imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenylhexahydro-1H-isoindol-4(2H)-one 135911-02-3 B6810 FT-0643247 RP 67,580 SR-01000597596-1 (3aR,7aR)-2-[1-Imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenylperhydro-4-isoindolone 49U9M41BGY CC-00529 LS-84754 RP-67580 VWBOQFANCXZMAU-LOSJGSFVSA-N (3ar,7ar)-7,7-diphenyl-2-[1-imino-2-(2-methoxyphenyl)-ethyl] perhydroisoindol-4-one AJ-45635 CTK8E8994 PDSP1_000658 SCHEMBL4349316 (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 BDBM50029885 GTPL3522 Tocris-1635 (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)- MolPort-003-983-675 RP67580 ZINC3795331 (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 AKOS022181016 D08KXE PDSP2_000649 SR-01000597596 (3aR,7aR)-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-4-perhydroisoindolone [ 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	19.9526 nM	PMID1281470	IUPHAR
IC50	30.0 nM	PMID8576917	BindingDB,ChEMBL
IC50	49.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:15:1591	BindingDB,ChEMBL

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