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	MLS-0435440.0001
Molecular formula	C22H19Cl2FN6
IUPAC name	1-[(2,4-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
Molecular weight	457.334
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.2
Synonyms	1-[(2,4-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine BDBM64831 MolPort-004-414-942 1-{1-[(2,4-dichlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-fluorophenyl)piperazine cid_2474060 ST50426567 1-(2,4-dichlorobenzyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine AC1M7TET MLS-0435440.0002 ZINC3356776 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine Oprea1_069193 537016-20-9 MCULE-2045221494 STL488902 1-(2,4-dichlorobenzyl)-4-[4-(4-fluorophenyl)piperazino]pyrazolo[3,4-d]pyrimidine AKOS001064890 MLS002699454 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazinyl]pyrazolo[5,4-d ]pyrimidine CHEMBL1707504 SMR001563344 Z56936128 [ Show all ]
Inchi Key	CFKITRQJOAIREA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H19Cl2FN6/c23-16-2-1-15(20(24)11-16)13-31-22-19(12-28-31)21(26-14-27-22)30-9-7-29(8-10-30)18-5-3-17(25)4-6-18/h1-6,11-12,14H,7-10,13H2
PubChem CID	2474060
ChEMBL	CHEMBL1707504
IUPHAR	N/A
BindingDB	64831
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
IC50	<32000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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