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	Alpha-2A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2A
Synonym	alpha2D alpha2A-AR alpha2A-adrenoceptor alpha2A-adrenergic receptor alpha2A Alpha-2AAR Adra-2 Adra-2a ADRA2 ADRA2R Adrenergic alpha 2A receptor adrenergic receptor Alpha-2 adrenergic receptor subtype C10 Alpha-2A adrenoceptor Alpha-2A adrenoreceptor [ Show all ]
Disease	Attention deficit hyperactivity disorder Sexual dysfunction Pain
Length	450
Amino acid sequence	MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProt	P08913
Protein Data Bank	N/A
GPCR-HGmod model	P08913
3D structure model	This predicted structure model is from GPCR-EXP P08913.
BioLiP	N/A
Therapeutic Target Database	T11448
ChEMBL	CHEMBL1867
IUPHAR	25
DrugBank	BE0000289

Ligand

Name	methylergonovine
Molecular formula	C20H25N3O2
IUPAC name	(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	339.439
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.3
Synonyms	78207-86-0 NCGC00017258-05 BDBM50330860 Ryegonovin BSPBio_002023 Spectrum_000263 D-Lysergic acid-(+)-butanolamide-(2) DSSTox_GSID_23283 Ergotyl (TN) KBio2_005879 Metenarin Methylergometrin 113-42-8 Metilergometrinio AB00053497_03 NCGC00024646-02 BPBio1_000581 Spametrin-M CCG-204878 UNII-W53L6FE61V D08207 EINECS 204-027-0 HSDB 3364 Lopac0_000794 Methergine Methylergometrine maleate 191038-EP2280008A2 479-03-8 NCGC00017258-03 API0006820 Partergin BRD-K34685430-050-06-7 Spectrum3_000502 CHEMBL1201356 DivK1c_000357 Ergometrine, methyl- KBio2_000743 Lysergic acid butanolamide Methylergobasine (8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide Methylergometrinum [INN-Latin] Metilergometrina 9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide NCGC00017258-06 Biomol-NT_000154 SBI-0050771.P004 C20H25N3O2 Tox21_110809 D-Lysergic acid-dl-hydroxybutylamide-2 DSSTox_RID_76957 GTPL150 KBio3_001523 Methergen Methylergometrine Metilergometrinio [INN-Spanish] AB00514664 NCGC00024646-03 BRD-K34685430-001-01-1 SPBio_000546 CHEBI:92607 W53L6FE61V Ergoline-8-beta-carboxamide, 9,10-didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-methyl- IDI1_000357 LS-64363 Methergine (TN) (4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide Methylergometrine [INN:BAN] 29477-86-9 NCGC00017258-04 Basofortina Prestwick3_000374 BSPBio_000527 Spectrum5_001879 D-lysergic acid 1-butanolamide DSSTox_CID_3283 Ergotyl KBio2_003311 ME 277 Methylergobrevin (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide Methylergonovin Metilergometrina [DCIT] 9,10-Didehydro-N-(alpha-(hydroxymethyl)propyl)-6-methyl-ergoline-8-beta-carboxamide NCGC00017258-08 BPBio1_000442 SCHEMBL78176 CAS-113-42-8 Tox21_110809_1 D05AHE DTXSID1023283 H8D KBioSS_000743 Methergin Methylergometrine (INN) 191038-EP2275420A1 29589-73-9 N-(alpha-(Hydroxymethyl)propyl)-D-lysergamide AC1L1QJP NINDS_000357 BRD-K34685430-050-04-2 Spectrum2_000613 ZINC95619105 DB00353 Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))- KBio1_000357 Lysergamide, N-((S)-1-(hydroxymethyl)propyl)- Methylergobasin (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide Methylergometrinum [ Show all ]
Inchi Key	UNBRKDKAWYKMIV-QWQRMKEZSA-N
Inchi ID	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
PubChem CID	8226
ChEMBL	CHEMBL1201356
IUPHAR	150
BindingDB	50330860
DrugBank	DB00353
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1590.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	596.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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