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	CHEMBL59840
Molecular formula	C16H20N4O2
IUPAC name	(1S,9R)-1-(methoxymethyl)-9-methyl-2,3,4,5-tetrazatetracyclo[7.7.1.02,6.010,15]heptadeca-3,5,10(15),11,13-pentaen-12-ol
Molecular weight	300.362
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.0
Synonyms	BDBM50050486 1-methoxymethyl-9-methyl-(1S,9R)-2,3,4,5-tetraazatetracyclo[7.7.1.02,6.010,15]heptadeca-3,5,10(15),11,13-pentaen-12-ol
Inchi Key	KHRGJUMOPONGBN-HZPDHXFCSA-N
Inchi ID	InChI=1S/C16H20N4O2/c1-15-6-5-14-17-18-19-20(14)16(9-15,10-22-2)8-11-3-4-12(21)7-13(11)15/h3-4,7,21H,5-6,8-10H2,1-2H3/t15-,16-/m1/s1
PubChem CID	10851779
ChEMBL	CHEMBL59840
IUPHAR	N/A
BindingDB	50050486
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
169383	Delta-type opioid receptor	P41143	OPRD1	Homo sapiens (Human)	372
169384	Kappa-type opioid receptor	P41144	OPRK1	Cavia porcellus (Guinea pig)	380
169385	Mu-type opioid receptor	P79350	OPRM1	Bos taurus (Bovine)	401

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