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	MK-8825
Molecular formula	C31H30F2N6O3
IUPAC name	2-[(8R)-8-(3,5-difluorophenyl)-8-methyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]acetamide
Molecular weight	572.617
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	1.9
Synonyms	BDBM50385309 MK 8825 1380887-60-4 6,9-Diazaspiro(4.5)decane-9-acetamide, 8-(3,5-difluorophenyl)-8-methyl-10-oxo-N-((3'S)-1',2',5,7-tetrahydro-2'-oxospiro(6H-cyclopenta(b)pyridine-6,3'-(3H)pyrrolo(2,3-b)pyridin)-3-yl)-, (8R)- CHEMBL2035983 2-((8R)-8-(3,5-Difluorophenyl)-8-methyl-10-oxo-6,9-diazaspiro94.5)dec-9-yl)-N-((6S)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta(b)pyridine-6,3'-pyrrolo(2,3-b)pyridin)-3-yl)acetamide [ Show all ]
Inchi Key	IDKKNSOZWQOAAS-KYJUHHDHSA-N
Inchi ID	InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
PubChem CID	56944164
ChEMBL	CHEMBL2035983
IUPHAR	N/A
BindingDB	50385309
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
130547	Calcitonin gene-related peptide type 1 receptor	Q9R1W5	Calcrl	Mus musculus (Mouse)	463
130549	Calcitonin gene-related peptide type 1 receptor	Q16602	CALCRL	Homo sapiens (Human)	461
130550	Calcitonin gene-related peptide type 1 receptor	Q63118	Calcrl	Rattus norvegicus (Rat)	464
130548	Calcitonin receptor	P30988	CALCR	Homo sapiens (Human)	508

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