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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	Saredutant
Molecular formula	C31H35Cl2N3O2
IUPAC name	N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
Molecular weight	552.54
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	5.9
Synonyms	AC1L2XTE D05WJQ N-((S)-beta-(2-(4-Acetamido-4-phenylpiperidino)ethyl)-3,4-dichlorophenethyl)-N-methylbenzamide Saredutant [INN] SR-48965 [3H]-SR49868 142001-63-6 Benzamide, N-((2S)-4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl- DTXSID00161923 N-[(R)-4-(4-Acetylamino-4-phenyl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide SR 48,968 SR-48968C [3H]SR48968 CHEMBL308148 HY-106910 PDSP2_000650 SR 48968C UNII-720U2QK8I5 (S)-N-Methyl-N(4-(4-acetylamino-4-phenylpiperidino)-2-(3,4-dichlorophenyl)butyl)benzamide AN-5342 D0B9KT N-[(2S)-4-(4-acetamido-4-phenyl-1-piperidyl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-benzamide SB19660 SR-48968 [3H]saredutant Benzamide, N-(4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl-, (S)- GTPL2111 N-[(S)-4-(4-Acetylamino-4-phenyl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide SR 48965 SR48968 720U2QK8I5 CS-0026895 LS-25204 SR-48,968 ZINC3927605 125S414 BDBM50071484 N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide SCHEMBL185911 SR-489686 [3H]SR48,968 GTPL3481 PDSP1_000659 SR 48968 SR48968C [ Show all ]
Inchi Key	PGKXDIMONUAMFR-AREMUKBSSA-N
Inchi ID	InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
PubChem CID	104974
ChEMBL	CHEMBL308148
IUPHAR	2111, 3481
BindingDB	50071484
DrugBank	DB06660
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	593.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:8:951	BindingDB,ChEMBL
IC50	800.0 nM	PMID9873524	BindingDB,ChEMBL
Ki	251.189 - 794.328 nM	PMID9190866, PMID12206858	IUPHAR
pKB	5.4 -	PMID11591520	ChEMBL

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