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	P2Y purinoceptor 12
Species	Rattus norvegicus (Rat)
Gene	P2ry12
Synonym	purinergic receptor P2Y P2YADP P2Y12 receptor P2Y12 platelet ADP receptor P2Y12 P2Y purinoceptor 12 HORK3 SP1999 [ Show all ]
Disease	N/A for non-human GPCRs
Length	343
Amino acid sequence	MEVPGANATSANTTSIPGTSTLCSRDYKITQVLFPLLYTVLFFAGLITNSLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGAGHLRTLVCQVTSVTFYFTMYISISFLGLITIDRYLKTTRPFKTSSPSNLLGAKILSVAIWAFMFLLSLPNMILTNRRPKDKDITKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYSLITKELYRSYVRTRGSAKAPKKRVNIKVFIIIAVFFICFVPFHFARIPYTLSQTRAVFDCNAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLMSMLRCSTSGANKKKGQEGGDPSEETPM
UniProt	Q9EPX4
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2188
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL3325783
Molecular formula	C32H36F2N6O3
IUPAC name	N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
Molecular weight	590.676
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.4
Synonyms	BDBM50055841
Inchi Key	BNKGKXJXUYLRED-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H36F2N6O3/c1-4-5-29(41)26-17-35-40(22(26)3)24-9-7-23(8-10-24)36-32(43)27-18-39(28-11-6-21(2)16-25(27)28)20-31(42)38-14-12-37(13-15-38)19-30(33)34/h6-11,16-18,30H,4-5,12-15,19-20H2,1-3H3,(H,36,43)
PubChem CID	118711175
ChEMBL	CHEMBL3325783
IUPHAR	N/A
BindingDB	50055841
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	500.0 nM	PMID25075638	BindingDB,ChEMBL

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