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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Substance-P receptor
Species	Rattus norvegicus (Rat)
Gene	Tacr1
Synonym	TAC1R Substance P receptor SPR NK1R NK1 receptor NK-1R NK-1 receptor neurokinin receptor 1 Tachykinin receptor 1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	407
Amino acid sequence	MDNVLPMDSDLFPNISTNTSESNQFVQPTWQIVLWAAAYTVIVVTSVVGNVVVIWIILAHKRMRTVTNYFLVNLAFAEACMAAFNTVVNFTYAVHNVWYYGLFYCKFHNFFPIAALFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVIFVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNRTYEKAYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHVFFLLPYINPDLYLKKFIQQVYLASMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQSSVYKVSRLETTISTVVGAHEEEPEEGPKATPSSLDLTSNGSSRSNSKTMTESSSFYSNMLA
UniProt	P14600
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4027
IUPHAR	360
DrugBank	N/A

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	HMS2234A11 Lopac-A-5330 N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester NCGC00024832-03 SR-01000597431-1 BIDD:GT0377 L 732138 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 EU-0100028 L-Tryptophan, N-acetyl-, (3,5-bis(trifluoromethyl)phenyl)methyl ester N-Acetyl-L-trp-3,5-bistrifluoromethylbenzyl ester NCGC00024832-01 SR-01000075194-1 3,5-Bis(tfm)Bz nactrp B6478 HMS3260E17 Lopac0_000028 N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester, >=99% (TLC), powder NCGC00024832-04 Tocris-0868 A 5330 CCG-204124 D08ZBV MFCD00237267 N-Acetyltryptophan 3,5-bis(trifluoromethyl)benzyl ester SMR001254094 ZINC598586 148451-96-1 AKOS015898307 GTPL9461 L732138 N-acetyl-l-tryptophan 3,5-bis(trifluoromethyl) benzyl ester NCGC00024832-02 SR-01000597431 3,5-Bis(trifluoromethyl)benzyl N-acetyltryptophan BDBM21016 I10-1459 LP00028 N-Acetyl-L-tryptophan-3,5-bistrifluoromethylbenzyl ester NCGC00260713-01 Tox21_500028 AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER DTXSID20163989 L-732138 MLS002172463 NCGC00015066-01 SR-01000075194 [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate API0007694 [ 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	398.0 nM	PMID18821747	BindingDB
IC50	398.11 nM	PMID21366266, PMID20560643, PMID19762245, PMID18821747	ChEMBL
IC50	457.088 nM	PMID7509807	IUPHAR
IC50	192000.0 nM	PMID7513763	BindingDB,ChEMBL
Ki	130.0 nM	PMID21366266, PMID18821747, PMID20560643, PMID18266313	BindingDB,ChEMBL
Ki	134.0 nM	PMID17516639, PMID19762245	BindingDB,ChEMBL
logIC50	-6.4 -	PMID18266313	ChEMBL

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