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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL1911964
Molecular formula	C30H28F7N3O3
IUPAC name	2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[3-(hydroxymethyl)-5-oxopyrrolidin-2-yl]pyridin-3-yl]-N,2-dimethylpropanamide
Molecular weight	611.561
Hydrogen bond acceptor	11
Hydrogen bond donor	2
XlogP	5.1
Synonyms	BDBM50419332 SCHEMBL1866905
Inchi Key	AYUYKFLBPMUYIU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
PubChem CID	57396275
ChEMBL	CHEMBL1911964
IUPHAR	N/A
BindingDB	50419332
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
Emax	25.0 %	PMID21974957	ChEMBL
Emax	30.0 %	PMID21974957	ChEMBL
Emax	60.0 %	PMID21974957	ChEMBL
Emax	64.0 %	PMID21974957	ChEMBL
Emax	79.0 %	PMID21974957	ChEMBL
Emax	98.0 %	PMID21974957	ChEMBL
Ki	0.0794 nM	PMID21974957	BindingDB
Ki	0.07943 nM	PMID21974957	ChEMBL
Ki	0.251 nM	PMID21974957	BindingDB
Ki	0.2512 nM	PMID21974957	ChEMBL
Ki	0.316 nM	PMID21974957	BindingDB
Ki	0.3162 nM	PMID21974957	ChEMBL
Ki	0.501 nM	PMID21974957	BindingDB
Ki	0.5012 nM	PMID21974957	ChEMBL

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