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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	L-732,138
Molecular formula	C22H18F6N2O3
IUPAC name	[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Molecular weight	472.387
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	4.7
Synonyms	MFCD00237267 N-Acetyltryptophan 3,5-bis(trifluoromethyl)benzyl ester SMR001254094 ZINC598586 148451-96-1 AKOS015898307 D08ZBV N-acetyl-l-tryptophan 3,5-bis(trifluoromethyl) benzyl ester NCGC00024832-02 SR-01000597431 3,5-Bis(trifluoromethyl)benzyl N-acetyltryptophan BDBM21016 GTPL9461 L732138 LP00028 N-Acetyl-L-tryptophan-3,5-bistrifluoromethylbenzyl ester NCGC00260713-01 Tox21_500028 AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER I10-1459 MLS002172463 NCGC00015066-01 SR-01000075194 [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate API0007694 DTXSID20163989 L-732138 Lopac-A-5330 N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester NCGC00024832-03 SR-01000597431-1 BIDD:GT0377 HMS2234A11 LS-158105 N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester SCHEMBL3682000 ZB014526 (S)-3,5-bis(trifluoromethyl)benzyl 2-acetamido-3-(1H-indol-3-yl)propanoate AC1L31NR CHEMBL22870 L 732138 N-Acetyl-L-trp-3,5-bistrifluoromethylbenzyl ester NCGC00024832-01 SR-01000075194-1 3,5-Bis(tfm)Bz nactrp B6478 EU-0100028 L-Tryptophan, N-acetyl-, (3,5-bis(trifluoromethyl)phenyl)methyl ester Lopac0_000028 N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester, >=99% (TLC), powder NCGC00024832-04 Tocris-0868 A 5330 CCG-204124 HMS3260E17 [ Show all ]
Inchi Key	BYYQYXVAWXAYQC-IBGZPJMESA-N
Inchi ID	InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
PubChem CID	132837
ChEMBL	CHEMBL22870
IUPHAR	9461
BindingDB	21016
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	1.479 nM	PMID21366266, PMID20560643, PMID19762245, PMID20617791	ChEMBL
IC50	1.5 nM	PMID20617791	BindingDB
IC50	1.585 nM	PMID18821747	ChEMBL
IC50	1.6 nM	PMID8393115, PMID18821747, PMID9873524, PMID7535362, PMID7513763	BindingDB,ChEMBL
IC50	2.3 nM	PMID7509807	IUPHAR
IC50	2.5 nM	PMID7699709	BindingDB,ChEMBL
IC50	3.236 nM	PMID9733486	ChEMBL
IC50	3.24 nM	PMID9733486	BindingDB
IC50	3.3 nM	PMID7535362	BindingDB,ChEMBL
IC50	8.1 nM	PMID7535362	BindingDB,ChEMBL
IC50	398.11 nM	PMID17516639	ChEMBL
Kd	3.981 nM	Bioorg. Med. Chem. Lett., (1997) 7:2:203	ChEMBL
Kd	12589300.0 nM	Bioorg. Med. Chem. Lett., (1997) 7:2:203	ChEMBL
Ki	0.73 nM	PMID18821747, PMID19762245, PMID20617791, PMID20560643, PMID21366266, PMID18266313	BindingDB,ChEMBL
Ki	0.73 nM	PMID21366266, PMID18821747, PMID19762245, PMID20617791, PMID20560643	BindingDB
Ki	134.0 nM	PMID17516639	ChEMBL
logIC50	-8.8 -	PMID18266313	ChEMBL
Ratio	2.0 -	PMID7535362	ChEMBL

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