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 1B
Species	Cricetulus griseus (Chinese hamster)
Gene	HTR1B
Synonym	5-HT-1B 5-HT1B Serotonin receptor 1B
Disease	N/A for non-human GPCRs
Length	386
Amino acid sequence	MEEQGIQCAPPPPAASQTGVPLVNLSHNCSAESHIYQDSIALPWKVLLVALLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPVSTMYTVTGRWTLGQVVCDFWLSSDITCCTASIMHLCVIALDRYWAITDAVEYAAKRTPKRAAIMIALVWVFSISISLPPFFWRQAKAEEEVLTCLVNTDHVLYTVYSTGGAFYLPTLLLIALYGRIYVEARSRILKQTPNKTGKRLTRAQLITDSPGSTTSVTSINSRAPDLPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHMATLDFFNWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCAG
UniProt	P46636
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	CHEMBL3707466
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	SCHEMBL931922
Molecular formula	C22H25FN4O2
IUPAC name	5-fluoro-N,N-dimethyl-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
Molecular weight	396.466
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.1
Synonyms	BDBM136364 LKUIEJVJQNPDKO-UHFFFAOYSA-N 5-Fluoro-N,N-dimethyl-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide CHEMBL3650043 US8859534, 50
Inchi Key	LKUIEJVJQNPDKO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H25FN4O2/c1-25(2)22(28)20-14-16-13-17(23)15-19(21(16)29-20)27-11-9-26(10-12-27)8-6-18-5-3-4-7-24-18/h3-5,7,13-15H,6,8-12H2,1-2H3
PubChem CID	59636734
ChEMBL	CHEMBL3650043
IUPHAR	N/A
BindingDB	136364
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	8.2 nM	, None	BindingDB,ChEMBL

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