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	5-hydroxytryptamine receptor 1A
Species	Homo sapiens (Human)
Gene	HTR1A
Synonym	5-HT-1A 5-HT1A serotonin receptor 1A 5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Gpcr18 ADRB2RL1 ADRBRL1 G-21 [ Show all ]
Disease	Urinary incontinence Generalized anxiety disorder Generalized anxiety disorder; Social phobia Hypertension Hypoactive sexual desire disorder Major depressive disorder Major depressive disorder; Episode; Anxiety Migraine Mood disorder Pain Parkinson's disease Premature ejaculation Psychiatric disorder Psychotic disorders Schizoaffective disorder; Schizophrenia Severe mood disorders Unspecified Female sexual dysfunction Eating disorder Schizophrenia Alzheimer disease Alzheimer disease; Peripheral sensory neuropathies; Lateral sclerosis Bulimia nervosa; Severe mood disorders Cervical dystonia; Spasm Cognitive disorders Anxiety disorder Depression Coronary artery disease [ Show all ]
Length	422
Amino acid sequence	MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProt	P08908
Protein Data Bank	N/A
GPCR-HGmod model	P08908
3D structure model	This predicted structure model is from GPCR-EXP P08908.
BioLiP	N/A
Therapeutic Target Database	T78709
ChEMBL	CHEMBL214
IUPHAR	1
DrugBank	BE0000291

Ligand

Name	metergoline
Molecular formula	C25H29N3O2
IUPAC name	benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate
Molecular weight	403.526
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.8
Synonyms	Prestwick2_000364 D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester SR-01000000003-2 DSSTox_CID_22584 Substance 355/255 GTPL133 ZINC3812975 KS-1369 M 3668 1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline Metergoline phenylmethyl ester AC1Q6654 MLS001148102 benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate NCGC00017257-06 BSPBio_000487 NCGC00022834-05 CAS-17692-51-2 REGID_for_CID_28693 D-N-Carboxydihydro-1-methyllysergamine I benzyl ester SR-01000000003-6 DTXSID5042584 Tox21_500726 HMS2234H19 [(8\|A)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester Lopac0_000726 Metergolina Metergolinum [INN-Latin] API0003187 N-Cbz-[(8beta)-1,6-Dimethylergolin-8-yl]methylamine Biomol-NT_000134 NCGC00017257-09 Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester NCGC00022834-08 CS-4551 SPBio_002408 D0UQ2X ST056348 FI 6337 UPCMLD-DP151:001 HY-B1033 Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester (+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester MFCD00153829 Benzyl 1,6-dimethylergolin-8beta-ylmethylcarbamat N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid benzyl ester BRD-K56699285-001-03-7 NCGC00017257-14 Carbamic acid, ((1,6-dimethylergolin-8-beta-yl)methyl)-, benzyl ester Prestwick0_000364 Prestwick3_000364 D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline I benzyl ester SR-01000000003-4 DSSTox_GSID_42584 Tox21_110808 HMS1569I09 [(8?)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester Liserdol MCE 1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline Metergoline [INN:BAN] AHR 3009 MLS002207142 benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate NCGC00017257-07 C25H29N3O2 NCGC00022834-06 CCG-204811 CHEMBL19215 SCHEMBL117882 D07218 SR-01000075561 EINECS 241-686-3 UNII-1501393LY5 HMS3262A14 [[(8beta)-1,6-Dimethylergolin-8-yl]-methyl]carbamic acid phenylmethyl ester LP00726 (((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester Metergolina [DCIT] 1501393LY5 Metergolinum [Latin] B6365 N-CBZ-[(8\|A)-1,6-Dimethylergolin-8-yl]methylamine BPBio1_000287 NCGC00017257-10 Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester (9CI) NCGC00261411-01 D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline SR-01000000003 DB13520 STL525769 FI-6337 WZHJKEUHNJHDLS-QTGUNEKASA-N I01-17061 Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester (7CI) (phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate Metergoline (INN) AC1L1FV1 MLS000069437 benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate NCGC00017257-05 BRD-K56699285-001-18-5 NCGC00022834-04 Carbamic acid, N-[[(8b)-1,6-dimethylergolin-8-yl]methyl]-,phenylmethyl ester Prestwick1_000364 Prestwick_657 D-N-Carbobenzoxydihydro-1-methyllysergamine I SR-01000000003-5 DSSTox_RID_80053 Tox21_110808_1 HMS2096I09 [(8beta)-1,6-Dimethylergolin-8-yl)methyl]carbamic acid phenylmethyl ester Liserdol (TN) Metergolin 1-Methyl-N-carbobenzyloxydihydro-D-lysergamin Metergolinum AKOS015889165 MolPort-001-794-640 benzyl{[(8b)-1,6-dimethylergolin-8-yl]methyl}carbamate NCGC00017257-08 Carbamic acid, (((8-beta)-1,6-dimethylergolin-8-yl)methyl)-, benzyl ester NCGC00022834-07 CHEBI:64216 cid_28693 SMR000059050 D0UA0I SR-01000075561-1 EU-0100726 UPCMLD-DP151 HMS3713I09 LS-49541 (((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester Metergolina [Spanish] 17692-51-2 Methergoline BDBM30704 N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamic acid (phenylmethyl) ester BPBio1_000537 NCGC00017257-11 Carbamic acid, (((8beta)-1,6-dimethylergolin-8-yl)methyl)-, phenylmethyl ester Opera_ID_1642 [ Show all ]
Inchi Key	WZHJKEUHNJHDLS-QTGUNEKASA-N
Inchi ID	InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
PubChem CID	28693
ChEMBL	CHEMBL19215
IUPHAR	133
BindingDB	30704
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	10.0 nM	PMID20451398	ChEMBL
EC50	7.5 nM	PMID16562853	BindingDB,ChEMBL
EC50	3524.0 nM	N/A	BindingDB
IC50	4.1 nM	PMID23403082	ChEMBL
Inhibition	-8.0 %	PMID23403082	ChEMBL
Ki	2.3 nM	PMID23403082	ChEMBL
Ki	13.0 nM	PMID10602703	BindingDB,ChEMBL

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