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GLASS

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GPCR

Name	D(3) dopamine receptor
Species	Homo sapiens (Human)
Gene	DRD3
Synonym	dopaminergic receptor D3 D3R D3 receptor dopamine D3 receptor
Disease	Unspecified Emesis; Gastric motility disorder Female sexual dysfunction Male sexual disorders Psychotic disorders Cocaine addiction Schizophrenia Drug abuse [ Show all ]
Length	400
Amino acid sequence	MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
UniProt	P35462
Protein Data Bank	3pbl
GPCR-HGmod model	P35462
3D structure model	This structure is from PDB ID 3pbl.
BioLiP	BL0191566, BL0191567
Therapeutic Target Database	T02551
ChEMBL	CHEMBL234
IUPHAR	216
DrugBank	BE0000581

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	Methergine Methylergometrine maleate 191038-EP2280008A2 Metilergometrinio AB00053497_03 NCGC00024646-02 BPBio1_000581 Spametrin-M CCG-204878 UNII-W53L6FE61V D08207 EINECS 204-027-0 HSDB 3364 Lopac0_000794 Lysergic acid butanolamide Methylergobasine (8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide Methylergometrinum [INN-Latin] 479-03-8 NCGC00017258-03 API0006820 Partergin BRD-K34685430-050-06-7 Spectrum3_000502 CHEMBL1201356 DivK1c_000357 Ergometrine, methyl- KBio2_000743 Methergen Methylergometrine 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 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 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 ME 277 Methylergobrevin (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide Methylergonovin NCGC00017258-04 Basofortina Prestwick3_000374 BSPBio_000527 Spectrum5_001879 D-lysergic acid 1-butanolamide DSSTox_CID_3283 Ergotyl KBio2_003311 Methergin Methylergometrine (INN) 191038-EP2275420A1 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 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 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)- Metenarin Methylergometrin 113-42-8 78207-86-0 NCGC00017258-05 BDBM50330860 Ryegonovin BSPBio_002023 Spectrum_000263 D-Lysergic acid-(+)-butanolamide-(2) DSSTox_GSID_23283 Ergotyl (TN) KBio2_005879 [ 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	167.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	57.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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