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	G-protein coupled receptor 55
Species	Homo sapiens (Human)
Gene	GPR55
Synonym	GPR55
Disease	N/A
Length	319
Amino acid sequence	MSQQNTSGDCLFDGVNELMKTLQFAVHIPTFVLGLLLNLLAIHGFSTFLKNRWPDYAATSIYMINLAVFDLLLVLSLPFKMVLSQVQSPFPSLCTLVECLYFVSMYGSVFTICFISMDRFLAIRYPLLVSHLRSPRKIFGICCTIWVLVWTGSIPIYSFHGKVEKYMCFHNMSDDTWSAKVFFPLEVFGFLLPMGIMGFCCSRSIHILLGRRDHTQDWVQQKACIYSIAASLAVFVVSFLPVHLGFFLQFLVRNSFIVECRAKQSISFFLQLSMCFSNVNCCLDVFCYYFVIKEFRMNIRAHRPSRVQLVLQDTTISRG
UniProt	Q9Y2T6
Protein Data Bank	N/A
GPCR-HGmod model	Q9Y2T6
3D structure model	This predicted structure model is from GPCR-EXP Q9Y2T6.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1075322
IUPHAR	109
DrugBank	BE0005802

Ligand

Name	MLS000911273
Molecular formula	C29H32N2O3S
IUPAC name	benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate
Molecular weight	488.646
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.7
Synonyms	(phenylmethyl) N-[(4S)-7-oxidanylidene-1-[(2S)-1-phenyl-3-phenylsulfanyl-propan-2-yl]azepan-4-yl]carbamate KUC102831N benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-(phenylthio)propan-2-yl]-4-azepanyl]carbamic acid (phenylmethyl) ester cid_24793611 NCGC00186856-01 HMS2194O23 BDBM61142 N-[(4S)-1-[(1S)-1-benzyl-2-(phenylthio)ethyl]-7-keto-azepan-4-yl]carbamic acid benzyl ester CHEMBL1315151 SMR000673979 [ Show all ]
Inchi Key	CRKBCIORVKUUMV-UIOOFZCWSA-N
Inchi ID	InChI=1S/C29H32N2O3S/c32-28-17-16-25(30-29(33)34-21-24-12-6-2-7-13-24)18-19-31(28)26(20-23-10-4-1-5-11-23)22-35-27-14-8-3-9-15-27/h1-15,25-26H,16-22H2,(H,30,33)/t25-,26-/m0/s1
PubChem CID	24793611
ChEMBL	CHEMBL1315151
IUPHAR	N/A
BindingDB	61142
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	1743.26 nM	PubChem BioAssay data set	ChEMBL
EC50	1743.26 nM	N/A	BindingDB

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