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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	SCHEMBL17254991
Molecular formula	C34H35F7N2O4
IUPAC name	2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-(hydroxymethyl)pyridin-2-yl]cyclohexyl]acetic acid
Molecular weight	668.653
Hydrogen bond acceptor	12
Hydrogen bond donor	2
XlogP	7.2
Synonyms	US9708266, 19 BDBM261495
Inchi Key	AOCBCZSDWBMPHN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H35F7N2O4/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)42-28(17-44)30(26)43(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20,44H,5-8,12,17H2,1-4H3,(H,45,46)
PubChem CID	118509841
ChEMBL	N/A
IUPHAR	N/A
BindingDB	261495
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. 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	4.96 nM	N/A	BindingDB

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