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	duloxetine
Molecular formula	C18H19NOS
IUPAC name	(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Molecular weight	297.416
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.3
Synonyms	(S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine VA11973 AB00639911-13 AN-15424 CAS_136434-34-9 CTK8B9954 Duloxetine (INN) HY-B0161 methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine NCGC00164559-02 (3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1amine RTC-064103 SBI-0206832.P001 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)- Yentreve (TN) AC-15704 AS-35259 D01AXB duloxetine, (+)-isomer KB-211921 MLS001423946 (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine PDSP1_000969 (S)-(+)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine (S)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine SMR000449282 539D594 AJ-26827 BDBM84745 CPD000449282 DTXSID6048385 HMS2051I05 LY-248686 NC00013 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1 amine PDSP2_001369 SAM001247059 116539-59-4 Xeristar AB00639911_15 ANW-63714 CCG-100763 Cymbalta Duloxetine Boehringer Ingelheim J-003455 MFCD06801358 (+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamin NCGC00164559-04 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine SC-19047 ZEUITGRIYCTCEM-KRWDZBQOSA-N AC1L1U0Q AX8017669 CHEMBL1175 D07880 FT-0657836 LS-172322 MolPort-003-847-038 (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine PDSP1_001385 (S)-Duloxetine (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine UNII-O5TNM5N07U AKOS015851058 C18H19NOS CS-2885 HSDB 7368 LY248686 NCGC00164559-01 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine RL00632 SB19317 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)- Yentreve AB00639911_16 Ariclaim CHEBI:36795 Cymbalta (TN) Duloxetine [INN:BAN] J-523680 MLS000758267 (+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine monohydrochloride O5TNM5N07U (S)-(+)-N-methyl-3-(1-naphthaleneoxy)-3-(2-thienyl)propanamine (S)-Duloxetine;LY248686 SCHEMBL8291 29E ZINC1536779 AC1Q57H7 BC209438 CM14423 DB00476 GTPL202 LY 248686 N-Methyl-gama-(1-naphthalenyloxy)-2-thiophenepropanamine (3s)-N-Methyl-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-Yl)propan-1-Amine PDSP2_000953 [ Show all ]
Inchi Key	ZEUITGRIYCTCEM-KRWDZBQOSA-N
Inchi ID	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
PubChem CID	60835
ChEMBL	CHEMBL1175
IUPHAR	202
BindingDB	84745
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	5000.0 nM	PMID11750180	BindingDB

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