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	Homo sapiens (Human)
Gene	HTR1B
Synonym	5-HT1B receptor 5-HT-1B 5-HT-1D-beta 5-HT1B Serotonin 1D beta receptor HTR1D2 5-HT1B serotonin receptor 5-HT1DB 5-HT1Dbeta 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled serotonin receptor 1B S12 [ Show all ]
Disease	Chronic schizophrenics Major depressive disorder Migraine headaches Mood disorder Psychotic disorders Anxiety disorder [ Show all ]
Length	390
Amino acid sequence	MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProt	P28222
Protein Data Bank	4iar, 6g79, 5v54
GPCR-HGmod model	P28222
3D structure model	This structure is from PDB ID 4iar.
BioLiP	BL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target Database	T07806
ChEMBL	CHEMBL1898
IUPHAR	2
DrugBank	BE0000797

Ligand

Name	180083-23-2
Molecular formula	C32H32N4O3
IUPAC name	[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone
Molecular weight	520.633
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.6
Synonyms	SB-224289 ZINC1485772 (1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone ANW-62578 GTPL130 MolPort-021-805-002 NCGC00015918-03 Spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine), 6,7-dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)carbonyl)- (4-(2-Methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)phenyl)-(1'-methylspiro(6,7-dihydro-2H-furo(2,3-f)indole-3,4'-piperidine)-5-yl)methanone BCP02385 D09PIN Lopac-S-201 NCGC00025052-02 UNII-F95C648W4N 1'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl]-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine] hydrochloride AJ-26324 CCG-205247 F95C648W4N Methanone, (2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-yl)(2,5,6,7-tetrahydro-1'-methylspiro(3H-furo(2,3-f)indole-3,4'-piperidin)-5-yl)- SB224289 [2''-Methyl-4''-(5-methyl-[1,2,4]oxadiazol-3-yl)-biphenyl-4-yl]-[3-(1-methyl-piperidine)-2,3,6,7-tetrahydro-1-oxa-5-aza-s-indacen-5-yl]-methanone (2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-(1,1'-biphenyl)-4-yl)(1'-methyl-6,7-dihydrospiro(furo(2,3-f)indole-3,4'-piperidin)-5(2H)-yl)methanone ATQMRMGXINTJHV-UHFFFAOYSA-N CHEMBL281350 J854.001B NCGC00015918-01 NCGC00015918-05 TC-151323 6,7-Dihydro-1'-methyl-5-((2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1'-biphenyl-4-yl)carbonyl)spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine) BCPP000081 DTXSID4043987 Lopac0_001173 SB 224289 VA11727 (1'-Methyl-6,7-dihydro-5H-spiro(furo(2,3-f)indole-3,4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methanone 11''-Methyl-5-[[2''-methyl-4''-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl]-2,3,6,7-tetrahydrospiro[furo-[2,3-f]indole-3,4''-piperidine](SB-224289) AKOS016004288 CHEBI:64069 FT-0768185 Methanone,[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl](2,5,6,7-tetrahydro-1'-methylspiro[3H-furo[2,3-f]indole-3,4'-piperidin]-5-yl)- SCHEMBL7746188 [4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone (2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)(1'-methyl-6,7-dihydrospiro[furo[2,3-f]indole-3,4'-piperidin]-5(2H)-yl)methanone 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl-1''-methylspiro[3,5,6,7-tetrahydro-2H-furo[2,3-f]indole-3,4''-(hexahydropyridine)]-5-ylmethanone AX8233425 CTK8B9472 L000538 NCGC00015918-02 NCGC00025052-01 Tocris-1221 1'-methyl-5-(2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carbonyl)-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine] AC1MP1IL BDBM50084959 EX-A2482 MCULE-7642366031 [ Show all ]
Inchi Key	ATQMRMGXINTJHV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
PubChem CID	3378093
ChEMBL	CHEMBL281350
IUPHAR	130
BindingDB	50084959
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Intrinsic activity	0.0 %	PMID9548813	ChEMBL
Ki	2.51 - 6.31 nM	PMID9776361, PMID11040052, PMID9548813	IUPHAR
Ki	6.31 nM	PMID9548813	BindingDB,ChEMBL
Ki	6.91 nM	PMID9776361	PDSP,BindingDB
Ki	10.0 nM	PMID16143528, , Bioorg. Med. Chem. Lett., (1997) 7:24:3183	BindingDB,ChEMBL
Simulation	-62.0 %	PMID9548813	ChEMBL

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