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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	Substance P
Molecular formula	C63H98N18O13S
IUPAC name	(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight	1347.65
Hydrogen bond acceptor	17
Hydrogen bond donor	15
XlogP	-2.3
Synonyms	Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2(substance P) D0J8SU MolPort-023-276-010 Substanz-P 675VGV5J1D BDBM50001450 H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-D-Phe-Gly-Leu-Met-NH2 P substance 12769-48-1 ADNPLDHMAVUMIW-CUZNLEPHSA-N Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-amine l-arginyl-l-prolyl-l-lysyl-l-prolyl-l-glutaminyl-l-glutaminyl-l-phenylalanyl-l-phenylalanylglycyl-l-leucyl-l-methioninamide Substance P (Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-MetNH2) 33507-63-0 Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2.(Substance P) EINECS 251-545-8 NCGC00167123-01 tachykinin substance P (SP) (SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2 AC1L1VX3 C63H98N18O13S H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2 SCHEMBL1116347 2053AH AKOS024456424 Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2 CHEMBL235363 LS-147256 Substance P analogue ArgProLysProGlnGlnPhePheGlyLeuMet GTPL2098 Neurokinin P UNII-675VGV5J1D 11035-08-8 AC1Q5IQE Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met NH2 CCRIS 7229 H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2(Substance P) [ Show all ]
Inchi Key	ADNPLDHMAVUMIW-CUZNLEPHSA-N
Inchi ID	InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID	36511
ChEMBL	CHEMBL235363
IUPHAR	2098
BindingDB	50001450
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Binding	100.0 %	PMID14998319	ChEMBL
Desensitisation	100.0 %	PMID10794691	ChEMBL
EC50	0.05754 nM	PMID19473027	ChEMBL
EC50	0.057544 nM	PMID19473027	BindingDB
EC50	0.6 nM	PMID22574973, PMID10794691	BindingDB,ChEMBL
EC50	1.0 nM	PMID10794691	BindingDB,ChEMBL
Emax	122.0 %	PMID19473027	ChEMBL
IC50	0.12 nM	PMID14998319	BindingDB,ChEMBL
IC50	0.24 nM	N/A	BindingDB
IC50	0.24 nM	Bioorg. Med. Chem. Lett., (1997) 7:22:2819	ChEMBL
IC50	0.26 nM	Bioorg. Med. Chem. Lett., (1996) 6:2:165	ChEMBL
IC50	0.26 nM	N/A	BindingDB
IC50	0.61 nM	PMID9871670	BindingDB
IC50	0.61 nM	PMID9871670	ChEMBL
IC50	0.9 nM	PMID11052787	BindingDB,ChEMBL
IC50	1.1 nM	PMID11052787	BindingDB,ChEMBL
IC50	1.4 nM	PMID11052787	BindingDB,ChEMBL
IC50	1.5 nM	PMID21421318, PMID18554914	BindingDB,ChEMBL
IC50	1.7 nM	PMID11052787	BindingDB,ChEMBL
Ki	0.044 nM	PMID12438541	BindingDB
Ki	0.0501187 - 3.16228 nM	PMID11786503, PMID15265501	IUPHAR
Ki	0.2 nM	PMID8627566	BindingDB
Ki	0.31 nM	PMID12438541	BindingDB
Ki	0.33 nM	PMID12438541	BindingDB
Ki	1.6 nM	PMID9871768	BindingDB,ChEMBL
Ki	2.8 nM	PMID9190866	BindingDB

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