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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	dihydroergotamine
Molecular formula	C33H37N5O5
IUPAC name	(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	583.689
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.4
Synonyms	Lopac0_000357 BRN 5720196 Migranal (TN) CHEBI:4562 Neomigran D0V3ZA Spectrum2_001188 Dihidroergotamina Dihydroergotamine (migraine,Tempo-inhaled/oral), MAP (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide DIHYDROERGOTOXINE 2GM DTXSID6045614 436O5HM03C Ergot Alkaloids, Hydrogenated 7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide KBio1_000592 AC1L1VEA Angionorm LUZRJRNZXALNLM-JGRZULCMSA-N C07798 NCGC00017400-05 Co-Dergocrine Orstanorm Dehydroergotamine Spectrum5_000905 Dihydroergotamin Dihydroergotamine nasal UNII-436O5HM03C Dirgotarl 42124-EP2280008A2 Ergoloid dihydroergotoxine Ergotonin 9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione KBio2_006673 BRD-K72166146-066-02-1 MAP0004 CC-26812 NCGC00017400-08 D07837 Seglor DHE-45 Tempo Migraine Dihydroergotamine (inhaled/oral, Tempo), Sheffield (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide Dihydroergotaminum [INN-Latin] 26913-96-2 DSSTox_GSID_45614 42124-EP2311808A1 Ergomimet 5965-22-0 Ikaran 98302-70-6 KBioSS_001537 LS-61979 BSPBio_002209 Morena Neomigran (TN) Spectrum3_000395 Dihidroergotamina [INN-Spanish] Dihydroergotamine (nasal, migraine), Britannia Tox21_110821 (6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide Diidroergotamina 409-63-2 EINECS 208-123-3 47842-41-1 Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)- 7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide KBio2_001537 Agit BDBM50295557 MAP 0004 C33H37N5O5 NCGC00017400-06 D.H.E. SBI-0050345.P004 Dergotamine Spectrum_001057 Dihydroergotamine [INN:BAN] Verladyn 1381-00-6 DivK1c_000592 42124-EP2298764A1 Ergoloid Mesylates (dihydroergotoxine) 511-12-6 GTPL121 9,10-dihydro-ergotamine KBio3_001429 Levadex BRD-K72166146-066-03-9 Migranal CCG-204452 NCGC00017400-10 D0O4CV SPBio_001235 Diergo Tonopres Dihydroergotamine (INN) (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0;{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide Dihydroergotoxin 29087-32-9 DSSTox_RID_81003 42124-EP2311829A1 Ergont 6190-39-2 (mesylate) Inhaled DHE, Sheffield AB00053458_03 LS-64563 C-23280 Nasal DHE (migraine), Britannia CHEMBL1732 NINDS_000592 DB00320 Spectrum4_000958 Dihydergot Dihydroergotamine methanesulfonate Tox21_110821_1 11019-70-8 Diidroergotamina [DCIT] 42124-EP2275420A1 Endophleban 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman Ergotamine, 9,10-dihydro- 7762-45-0 KBio2_004105 AN-45444 BIDD:GT0120 MAP-0004 CAS-511-12-6 NCGC00017400-07 D.H.E. 45 SCHEMBL44931 DET MS Tempo dyhydroergotamine, Sheffield Dihydroergotamine (inhaled, Tempo), MAP (10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman Dihydroergotaminum ZINC3978005 17680-45-4 DSSTox_CID_25614 42124-EP2298765A1 ErgoloidMesylates (dihydroergotoxine) 511D126 IDI1_000592 9,10-Dihydroergotamine KBioGR_001576 [ Show all ]
Inchi Key	LUZRJRNZXALNLM-JGRZULCMSA-N
Inchi ID	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
PubChem CID	10531
ChEMBL	CHEMBL1732
IUPHAR	121
BindingDB	50295557
DrugBank	DB00320
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.659 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	0.377 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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