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	CHEMBL51888
Molecular formula	C22H30N2O4S
IUPAC name	N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide
Molecular weight	418.552
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.9
Synonyms	DKIWOYFHZPJYPI-UHFFFAOYSA-N SCHEMBL9304468 CHEMBL280608 L005752 BDBM50036863 5-METHOXY-3-{N-PROPYL-N-[2-(4-TOLUENESUlFONYLAMINO)ETHYL]AMINO}CHROMAN N-{2-[(5-Methoxy-chroman-3-yl)-propyl-amino]-ethyl}-4-methyl-benzenesulfonamide; compound with oxalic acid [ Show all ]
Inchi Key	DKIWOYFHZPJYPI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H30N2O4S/c1-4-13-24(14-12-23-29(25,26)19-10-8-17(2)9-11-19)18-15-20-21(27-3)6-5-7-22(20)28-16-18/h5-11,18,23H,4,12-16H2,1-3H3
PubChem CID	10364722
ChEMBL	CHEMBL280608
IUPHAR	N/A
BindingDB	50036863
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.0 nM	PMID7912735	BindingDB
IC50	8.0 nM	PMID7912735	BindingDB
Ki	1.0 nM	PMID8568799	ChEMBL

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