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 1D
Species	Homo sapiens (Human)
Gene	HTR1D
Synonym	Serotonin 1D alpha receptor serotonin receptor 1D HTRL Htr1db 5-HT-1D 5-HT-1D-alpha 5-HT1D 5-HT1D receptor 5-HT1Dalpha 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Gpcr14 HT1DA [ Show all ]
Disease	Acute migraine Epilepsy Migraine headaches Mood disorder Migraine Major depressive disorder Severe mood disorders [ Show all ]
Length	377
Amino acid sequence	MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS
UniProt	P28221
Protein Data Bank	N/A
GPCR-HGmod model	P28221
3D structure model	This predicted structure model is from GPCR-EXP P28221.
BioLiP	N/A
Therapeutic Target Database	T11072
ChEMBL	CHEMBL1983
IUPHAR	3
DrugBank	BE0000659

Ligand

Name	lysergol
Molecular formula	C16H18N2O
IUPAC name	[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
Molecular weight	254.333
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.2
Synonyms	BDBM50016479 CHEBI:60528 FT-0621597 LOL NINDS_000515 SCHEMBL178071 W0044 (7-Methyl-4,6,6a,7,8,9-hexahydro-indolo(4,3-fg)quinolin-9-yl)-methanol 9,10-Didehydro-6-methylergoline-8\|A-methanol BRD-K27871032-001-02-6 cid_14987 HMS2096K10 MCULE-2342911271 Prestwick0_000454 SPBio_002467 1413-67-8 AC1Q77R9 AKOS030490884 C-15770 DivK1c_000515 IDI1_000515 MolPort-001-740-040 Prestwick3_000454 TNP00316 ((6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol 9,10-Didehydro-6-methyl-8-hydroxymethylergoline BIXJFIJYBLJTMK-MEBBXXQBSA-N GTPL123 NTR684Z1AZ SMP1_000185 ZINC3983953 (7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanol 9,10-Didehydro-8-hydroxymethyl-6-methyl-ergoline BRD-K27871032-001-04-2 D01APL HMS2271M04 MEGxp0_001732 Prestwick1_000454 SR-01000758923 ACon0_000797 AS-18087 CC-30100 FT-0082603 KBio1_000515 NCGC00017367-01 Prestwick_308 UNII-NTR684Z1AZ (6-methyl-9,10-didehydroergolin-8beta-yl)methanol 9,10-didehydro-6-methylergoline-8b-methanol BPBio1_000582 CHEMBL39947 HMS1569K10 Lysergole Phytochem 12: 2435 (1973) SMR000386913 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol AC1L24WZ ACon1_000057 BSPBio_000528 DB-053583 HMS501J17 MLS001049075 Prestwick2_000454 SR-01000758923-3 602-85-7 [ Show all ]
Inchi Key	BIXJFIJYBLJTMK-MEBBXXQBSA-N
Inchi ID	InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
PubChem CID	14987
ChEMBL	CHEMBL39947
IUPHAR	123
BindingDB	50016479
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.63 nM	PMID7984267	BindingDB
Ki	0.630957 nM	PMID1565658	IUPHAR
Ki	1.19 nM	PMID1565658	BindingDB

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