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GLASS

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

Name	5-hydroxytryptamine receptor 1A
Species	Rattus norvegicus (Rat)
Gene	Htr1a
Synonym	5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 5-HT1A ADRB2RL1 ADRBRL1 5-HT-1A Gpcr18 Serotonin receptor 1A [ Show all ]
Disease	N/A for non-human GPCRs
Length	422
Amino acid sequence	MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
UniProt	P19327
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	CHEMBL273
IUPHAR	1
DrugBank	N/A

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	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 29589-73-9 N-(alpha-(Hydroxymethyl)propyl)-D-lysergamide AC1L1QJP BDBM50330860 Ryegonovin BSPBio_002023 Spectrum_000263 D-Lysergic acid-(+)-butanolamide-(2) DSSTox_GSID_23283 Ergotyl (TN) KBio2_005879 Metenarin Methylergometrin 113-42-8 78207-86-0 NCGC00017258-05 NCGC00024646-02 BPBio1_000581 Spametrin-M CCG-204878 UNII-W53L6FE61V D08207 EINECS 204-027-0 HSDB 3364 Lopac0_000794 Methergine Methylergometrine maleate 191038-EP2280008A2 Metilergometrinio AB00053497_03 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] 479-03-8 NCGC00017258-03 API0006820 Biomol-NT_000154 SBI-0050771.P004 C20H25N3O2 Tox21_110809 D-Lysergic acid-dl-hydroxybutylamide-2 DSSTox_RID_76957 GTPL150 KBio3_001523 Methergen Methylergometrine Metilergometrina 9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-6-methylergoline-8-carboxamide NCGC00017258-06 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 Metilergometrinio [INN-Spanish] AB00514664 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 NCGC00017258-04 Basofortina BPBio1_000442 SCHEMBL78176 CAS-113-42-8 Tox21_110809_1 D05AHE DTXSID1023283 H8D KBioSS_000743 Methergin Methylergometrine (INN) 191038-EP2275420A1 Metilergometrina [DCIT] 9,10-Didehydro-N-(alpha-(hydroxymethyl)propyl)-6-methyl-ergoline-8-beta-carboxamide NCGC00017258-08 [ 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	4.07 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	2.326 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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