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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Mas-related G-protein coupled receptor member X2
Species	Homo sapiens (Human)
Gene	MRGPRX2
Synonym	Mrgprb10 MRGPRX2 MRGX2
Disease	N/A
Length	330
Amino acid sequence	MDPTTPAWGTESTTVNGNDQALLLLCGKETLIPVFLILFIALVGLVGNGFVLWLLGFRMRRNAFSVYVLSLAGADFLFLCFQIINCLVYLSNFFCSISINFPSFFTTVMTCAYLAGLSMLSTVSTERCLSVLWPIWYRCRRPRHLSAVVCVLLWALSLLLSILEGKFCGFLFSDGDSGWCQTFDFITAAWLIFLFMVLCGSSLALLVRILCGSRGLPLTRLYLTILLTVLVFLLCGLPFGIQWFLILWIWKDSDVLFCHIHPVSVVLSSLNSSANPIIYFFVGSFRKQWRLQQPILKLALQRALQDIAEVDHSEGCFRQGTPEMSRSSLV
UniProt	Q96LB1
Protein Data Bank	N/A
GPCR-HGmod model	Q96LB1
3D structure model	This predicted structure model is from GPCR-EXP Q96LB1.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL5849
IUPHAR	157
DrugBank	N/A

Ligand

Name	THEBAINE
Molecular formula	C19H21NO3
IUPAC name	(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Molecular weight	311.381
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	2.2
Synonyms	SCHEMBL19880976 Thenaine (5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien AN-5352 D0O2LD FT-0631658 UNII-1M5VY6ITRT component FQXXSQDCDRQNQE-VMDGZTHMSA-N 2P9MKG8GX7 C06173 DSSTox_GSID_46099 Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl- NCGC00247709-01 Thebaine, European Pharmacopoeia (EP) Reference Standard (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien EINECS 204-084-1 SCHEMBL37580 Tox21_111751 115-37-7 BDBM224032 DEA No. 9333 Kodein Thebaine 0.1 mg/ml in Methanol UNII-2P9MKG8GX7 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan CAS-115-37-7 DSSTox_RID_81337 Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5alpha)- Paramorphine Thebaine, powder (5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan AKOS003672654 CHEMBL403893 FQXXSQDCDRQNQE-VMDGZTHMSA-N Thebain Tox21_112863 C-19280 DSSTox_CID_26099 LS-92171 Thebaine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material ZINC53199482 3-O-Methyl-oripavin CHEBI:9519 DTXSID7046099 NCGC00160239-01 [ Show all ]
Inchi Key	FQXXSQDCDRQNQE-VMDGZTHMSA-N
Inchi ID	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
PubChem CID	5324289
ChEMBL	CHEMBL403893
IUPHAR	N/A
BindingDB	224032
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	11000.0 nM	PMID28288109	BindingDB
EC50	76000.0 nM	PMID28288109	BindingDB

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