Zhang Lab

University of Michigan

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 ●DMFold ●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-2C adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2C
Synonym	alpha2-C4 Adra-2c ADRA2L2 ADRA2RL2 Adrenergic alpha2C- receptor class I adrenergic receptor alpha-2 adrenergic receptor subtype C4 alpha2C-adrenoceptor alpha-2C adrenergic receptor Alpha-2C adrenoceptor alpha-2C adrenoreceptor Alpha-2CAR [ Show all ]
Disease	Diabetic nephropathy; Fibromyalgia Hypertension Heart failure Glaucoma Alzheimer disease Asthma Erythema Contusion Depression Hypotension Male sexual disorders Neurological disease Obesity Ocular disease Allergic rhinitis Alcohol use disorders Ocular hypertension Poison intoxication Peptic ulcer Pain [ Show all ]
Length	462
Amino acid sequence	MASPALAAALAVAAAAGPNASGAGERGSGGVANASGASWGPPRGQYSAGAVAGLAAVVGFLIVFTVVGNVLVVIAVLTSRALRAPQNLFLVSLASADILVATLVMPFSLANELMAYWYFGQVWCGVYLALDVLFCTSSIVHLCAISLDRYWSVTQAVEYNLKRTPRRVKATIVAVWLISAVISFPPLVSLYRQPDGAAYPQCGLNDETWYILSSCIGSFFAPCLIMGLVYARIYRVAKLRTRTLSEKRAPVGPDGASPTTENGLGAAAGAGENGHCAPPPADVEPDESSAAAERRRRRGALRRGGRRRAGAEGGAGGADGQGAGPGAAESGALTASRSPGPGGRLSRASSRSVEFFLSRRRRARSSVCRRKVAQAREKRFTFVLAVVMGVFVLCWFPFFFSYSLYGICREACQVPGPLFKFFFWIGYCNSSLNPVIYTVFNQDFRRSFKHILFRRRRRGFRQ
UniProt	P18825
Protein Data Bank	N/A
GPCR-HGmod model	P18825
3D structure model	This predicted structure model is from GPCR-EXP P18825.
BioLiP	N/A
Therapeutic Target Database	T01777
ChEMBL	CHEMBL1916
IUPHAR	27
DrugBank	BE0004864, BE0000342, BE0004888

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	9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione KBio2_006673 Angionorm LUZRJRNZXALNLM-JGRZULCMSA-N C07798 NCGC00017400-05 Co-Dergocrine Orstanorm Dehydroergotamine Spectrum5_000905 Dihydroergotamin Dihydroergotamine nasal Dirgotarl 42124-EP2280008A2 Ergoloid dihydroergotoxine Ergotonin 98302-70-6 KBioSS_001537 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 Tox21_110821 KBio2_001537 Agit LS-61979 BSPBio_002209 Morena Neomigran (TN) Spectrum3_000395 Dihidroergotamina [INN-Spanish] Dihydroergotamine (nasal, migraine), Britannia (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 Verladyn 9,10-dihydro-ergotamine KBio3_001429 BDBM50295557 MAP 0004 C33H37N5O5 NCGC00017400-06 D.H.E. SBI-0050345.P004 Dergotamine Spectrum_001057 Dihydroergotamine [INN:BAN] 1381-00-6 DivK1c_000592 42124-EP2298764A1 Ergoloid Mesylates (dihydroergotoxine) 511-12-6 GTPL121 Inhaled DHE, Sheffield AB00053458_03 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) Tox21_110821_1 KBio2_004105 AN-45444 LS-64563 C-23280 Nasal DHE (migraine), Britannia CHEMBL1732 NINDS_000592 DB00320 Spectrum4_000958 Dihydergot Dihydroergotamine methanesulfonate 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 ZINC3978005 9,10-Dihydroergotamine KBioGR_001576 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 17680-45-4 DSSTox_CID_25614 42124-EP2298765A1 ErgoloidMesylates (dihydroergotoxine) 511D126 IDI1_000592 KBio1_000592 AC1L1VEA 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 UNII-436O5HM03C [ 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	10.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1.51 nM	DrugMatrix in vitro pharmacology data	ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218