Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●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 ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●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	TERTATOLOL
Molecular formula	C16H25NO2S
IUPAC name	1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
Molecular weight	295.441
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.7
Synonyms	CHEMBL434200 FT-0675301 Racemic teraterol Tertatolol (INN) 1-(tert-Butylamino)-3-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)propan-2-ol 2-Propanol, 1-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-dimethylethyl)amino)- 83688-85-1 (hydrochloride) D07182 KB-216025 S-2395 TERTATOLOL(-) ( inverted exclamation markA)-Tertatolol 1-(tert-butylamino)-3-[(3,4-dihydro-2h-1-benzothiopyran-8-yl)oxy]propan-2-ol 2-propanol, 1-((3,40dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-dimethylethyl)amino)- API0007011 dl-Tertatolol LS-177775 tert-butyl[3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)-2-hydroxypropyl]amine Tertatololum [Latin] 1-[(3,4-Dihydro-2H-1-benzothiopyran-8-yl)oxy]-3-[(1,1-dimethylethyl)amino]-2-propanol CHEBI:135244 CS-7407 GTPL571 Racemic Tertatolol Tertatolol [BAN:INN] 1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol 2-Propanol, 1-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-dimethylethyl)amino)-, (+-)- AC1L1WMU DL-8-(2'-hydroxy-3'-t-butylaminopropyloxy)thiochroman.HCl L001170 SCHEMBL49634 tertatolol, (+-)-isomer (+-)-1-((3,4-Dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-dimethylethyl)amino)-2-propanol 1-tert-Butylamino-3-(thiochroman-8-yloxy)-propan-2-ol 34784-64-0 BDBM50280934 EINECS 280-519-9 rac Tertatolol 1-((3,4-Dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-dimethylethyl)amino)-2-propanol 1-[[(3,4-Dihydro-2H-1-benzothiopyran)-8-yl]oxy]-3-[(1,1-dimethylethyl)amino]-2-propanol 83688-84-0 D03SFU HY-U00356 S 2395 Tertatolol [INN:BAN] 1-(tert-butylamino)-3-thiochroman-8-yloxypropan-2-ol 2-Propanol, 1-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-3-((1,1-dimethylethyl)amino)-,(+-)- ACM34784640 dl-Tertatalol LS-122112 SE-2395 Tertatololum (+-)-1-(tert-Butylamino)-3-(thiochroman-8-yloxy)-2-propanol 1-tert-Butylamino-3-(thiochroman-8-yloxy)-propan-2-ol(TERtatolol) C16H25NO2S [ Show all ]
Inchi Key	HTWFXPCUFWKXOP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
PubChem CID	36920
ChEMBL	CHEMBL434200
IUPHAR	571
BindingDB	50280934
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	6.7 nM	PMID9067310	PDSP,BindingDB
Ki	10.0 nM	PMID2078271	BindingDB

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