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GLASS

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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	CHEMBL1097693
Molecular formula	C23H21F7N2O2
IUPAC name	(6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
Molecular weight	490.422
Hydrogen bond acceptor	10
Hydrogen bond donor	1
XlogP	4.3
Synonyms	AAMSRIRJJDBNAA-ISIYWYIMSA-N (6R,7S,7aS)-2-amino-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one BDBM50313627 SCHEMBL4471294 (6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
Inchi Key	AAMSRIRJJDBNAA-ISIYWYIMSA-N
Inchi ID	InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-32-18(9-17(31)21(32)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20H,9-10,31H2,1H3/t11-,17?,18+,19+,20+/m1/s1
PubChem CID	24752568
ChEMBL	CHEMBL1097693
IUPHAR	N/A
BindingDB	50313627
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	59.0 %	PMID20729082	ChEMBL
IC50	0.06 nM	PMID20729082, PMID20153964	BindingDB,ChEMBL
IC50	0.27 nM	PMID20153964	BindingDB,ChEMBL
IC50	0.38 nM	PMID20729082, PMID20153964	BindingDB,ChEMBL
IC50	2.1 nM	PMID20153964	BindingDB,ChEMBL
IP	59.0 %	PMID20153964	ChEMBL
IP	92.0 %	PMID20153964	ChEMBL

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