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	Rattus norvegicus (Rat)
Gene	Htr1a
Synonym	5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 5-HT1A ADRB2RL1 ADRBRL1 5-HT-1A Gpcr18 Serotonin receptor 1A [ Show all ]
Disease	N/A for non-human GPCRs
Length	422
Amino acid sequence	MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
UniProt	P19327
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL273
IUPHAR	1
DrugBank	N/A

Ligand

Name	CHEMBL131691
Molecular formula	C24H27N3OS
IUPAC name	1-(1-benzothiophen-3-yl)-3-[4-(1,2-dihydroquinolin-2-yl)piperazin-1-yl]propan-1-ol
Molecular weight	405.56
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.5
Synonyms	BDBM50118325 1-Benzo[b]thiophen-3-yl-3-[4-(1,2-dihydro-quinolin-2-yl)-piperazin-1-yl]-propan-1-ol
Inchi Key	OJOWITMTCTZCJP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H27N3OS/c28-22(20-17-29-23-8-4-2-6-19(20)23)11-12-26-13-15-27(16-14-26)24-10-9-18-5-1-3-7-21(18)25-24/h1-10,17,22,24-25,28H,11-16H2
PubChem CID	44354158
ChEMBL	CHEMBL131691
IUPHAR	N/A
BindingDB	50118325
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Basal	11.2 (fM of GTP-gammaS bound) (mg of	PMID12213056	ChEMBL
Basal	12.28 (fM of GTP-gammaS bound) (mg of	PMID12213056	ChEMBL
IC50	31.47 nM	PMID12213056	BindingDB,ChEMBL
Increase	11.42 %	PMID12213056	ChEMBL
Inhibition	98.0 %	PMID12213056	ChEMBL
Ki	10.2 nM	PMID12213056	BindingDB,ChEMBL
Max	12.47 (fM of GTP-gammaS bound) (mg of	PMID12213056	ChEMBL
Max	12.48 (fM of GTP-gammaS bound) (mg of	PMID12213056	ChEMBL

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