Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

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.
Go back to previous page.

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	Dextropropoxyphene
Molecular formula	C22H29NO2
IUPAC name	[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
Molecular weight	339.479
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.2
Synonyms	SCHEMBL25405 2-Butanol, 4-(dimethylamino)-3-methyl-1,2-diphenyl-, propionate, (+)- [(2S,3R)-4-dimethylamino-3-methyl-1,2-di(phenyl)butan-2-yl] propanoate AC1L1UHN Antalvic C22H29NO2 Darvon (Salt/Mix) Dextropropoxifeno [INN-Spanish] Dextropropoxyphenum EINECS 207-420-5 propoxyphene (1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate (S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate UNII-S2F83W92TK 3818-94-8 alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionoxybutane Benzeneethanol, .alpha.-[2-(dimethylamino)-1-methylethyl]-.alpha.-phenyl-, propanoate, [S-(R,S)]- CHEMBL1213351 DEA No. 9273 Dextropropoxyphene (INN) Dextroproxifeno [Spanish] GTPL7593 (+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane Proxagesic Romidon (Salt/Mix) 1-Benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propionate, [S-(R,S)]- # ZINC1530769 alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat Bulk dextropropoxyphene (non-dosage forms) D0D4PB Destropropossifene [DCIT] Dextropropoxyphene [INN:BAN] Doloxene (Salt/Mix) Methanol, compd. with (+-)-alpha-(2-dimethylamino)-1-methylethyl-alpha- phenylphenethyl propionate (1:1) (+)-alpha-propoxyphene (2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate(ester) SK 65 21086-94-2 Algafan BDBM82269 CAS_469-62-5 Dextropropoxyphen Dextropropoxyphenum [INN-Latin] Erantin (Salt/Mix) Propoxyphene, (+)- .alpha.-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester USAF EL-84 4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane alpha-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate Benzeneethanol, alpha-((1R)-2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, propanoate (ester), (alphaS)- d-Propoxyphene Depromic Dextropropoxyphene 0.1 mg/ml in Acetonitrile Dolene (Salt/Mix) HSDB 3175 (+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate Proxyphen S2F83W92TK 2-Butanol, 4-(dimethylamino)-3-methyl-1,2-diphenyl-, propionate (ester), (2S,3R)- [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate Abalgin (Salt/Mix) alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat [German] C07406 Darvon Dextropropoxifeno Dextropropoxyphene[INN:BAN] DTXSID1023524 Propoxypene (+)-Propoxyphene solution, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material (D)-PROPOXYPHENE UNII-II2G62OV6F component XLMALTXPSGQGBX-GCJKJVERSA-N 2621-61-6 alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester Benzeneethanol, .alpha.-[2-(dimethylamino)-1-methylethyl]-.alpha.-phenyl-, propanoate (ester), [S-(R,S)]- CHEBI:51173 DB00647 Dextroproxifeno Femadol Propoxyphene-d Proxyvon .alpha.-d-Propoxyphene XLMALTXPSGQGBX-GCJKJVERSA-N 469-62-5 alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, propanoate (ester), (S-(R,S))- D07809 Destropropossifene Dextropropoxyphene 1.0 mg/ml in Acetonitrile Doloxen (Salt/Mix) LS-46517 (+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane [ Show all ]
Inchi Key	XLMALTXPSGQGBX-GCJKJVERSA-N
Inchi ID	InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1
PubChem CID	10100
ChEMBL	N/A
IUPHAR	N/A
BindingDB	82269
DrugBank	DB00647
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	15000.0 nM	PMID28288109	BindingDB
EC50	32000.0 nM	PMID28288109	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417