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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	CHEMBL119990
Molecular formula	C29H31NO3S
IUPAC name	(2S)-1-[(4aR)-1-oxo-4,4-diphenyl-2,3,4a,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-(2-methoxyphenyl)propan-1-one
Molecular weight	473.631
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.5
Synonyms	BDBM50284050 RP-73467 (S)-2-(2-Methoxy-phenyl)-1-((R)-1-oxo-4,4-diphenyl-octahydro-1lambda4-thiopyrano[2,3-c]pyrrol-6-yl)-propan-1-one RP-73647
Inchi Key	CPXJDCBDUXOLGC-SJMRASGKSA-N
Inchi ID	InChI=1S/C29H31NO3S/c1-21(24-15-9-10-16-26(24)33-2)28(31)30-19-25-27(20-30)34(32)18-17-29(25,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25,27H,17-20H2,1-2H3/t21-,25+,27?,34?/m0/s1
PubChem CID	44346420
ChEMBL	CHEMBL119990
IUPHAR	N/A
BindingDB	50284050
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	22.91 nM	PMID9733486	BindingDB,ChEMBL
IC50	23.0 nM	, Bioorg. Med. Chem. Lett., (1994) 4:5:669	BindingDB,ChEMBL
IC50	49.0 nM	, Bioorg. Med. Chem. Lett., (1994) 4:5:669	BindingDB,ChEMBL

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