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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	Ibutamoren
Molecular formula	C27H36N4O5S
IUPAC name	2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
Molecular weight	528.668
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	1.3
Synonyms	1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-amino-2-methylpropanamide(MK-0677) AC1L4346 D02NEH L-163,191 Propanamide, 2-amino-N-(2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-, (R)- (R)-2-amino-N-(3-(benzyloxy)-1-(1-(methylsulfonyl)spiro[indoline-3,4'-piperidin]-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide BDBM50049478 GJ0EGN38UL MK-0677 ZINC1543181 1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-amino-2-methylpropanamide ABP000475 CHEMBL13817 Ibutamoren [INN] NCGC00263115-05 2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide AKOS025401779 DTXSID90166700 L-163191(MK-0667)/Propanamide SCHEMBL739398 1-{[(2R)-3-(benzyloxy)-1-{1-methanesulfonyl-1,2-dihydrospiro[indole-3,4''-piperidine]-1''-yl}-1-oxopropan-2-yl]carbamoyl}-1-methylethan-1-aminium BDBM50403624 GTPL5867 MK677 1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-amino-2-methylpropanamide [3a(MK-0677)] AC-25509 CHEMBL542653 L 163191 Propanamide, 2-amino-N-((1R)-2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl- 2-Amino-N-[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4'-piperidin]-1'-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methylpropanamide AN-16831 FT-0697768 MK-0667 UNII-GJ0EGN38UL 159634-47-6 NCGC00263115-01 [ Show all ]
Inchi Key	UMUPQWIGCOZEOY-JOCHJYFZSA-N
Inchi ID	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
PubChem CID	178024
ChEMBL	CHEMBL13817
IUPHAR	5867
BindingDB	50049478, 50403624
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
340528	Growth hormone secretagogue receptor type 1	Q92847	GHSR	Homo sapiens (Human)	366
340529	Growth hormone secretagogue receptor type 1	O08725	Ghsr	Rattus norvegicus (Rat)	364
340530	Growth hormone-releasing hormone receptor	Q02644	Ghrhr	Rattus norvegicus (Rat)	464

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