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

You can:

GPCR

NameP2Y purinoceptor 12
SpeciesHomo sapiens (Human)
GeneP2RY12
SynonymP2Y12 platelet ADP receptor
P2Y12 receptor
P2YADP
purinergic receptor P2Y
P2Y12
[ Show all ]
DiseaseN/A
Length342
Amino acid sequenceMQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM
UniProtQ9H244
Protein Data Bank4py0, 4pxz, 4ntj
GPCR-HGmod modelQ9H244
3D structure modelThis structure is from PDB ID 4py0.
BioLiPBL0272414,BL0272415, BL0276068, BL0276067, BL0276066, BL0272413
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2001
IUPHAR328
DrugBankBE0000110

Ligand

NameCHEMBL2172131
Molecular formulaC34H46N8O8
IUPAC nameethyl 4-[(2S)-4-acetamido-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
Molecular weight694.79
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP1.4
Synonyms4-[(S)-4-Acetylamino-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid ethyl ester
BDBM50397154
SCHEMBL954442
APIFTIXALFFAGR-XCZPVHLTSA-N
Inchi KeyAPIFTIXALFFAGR-XCZPVHLTSA-N
Inchi IDInChI=1S/C34H46N8O8/c1-3-49-34(48)40-19-17-39(18-20-40)33(47)26(14-15-35-23(2)43)37-31(45)27-21-30(42(38-27)25-11-5-4-6-12-25)50-22-29(44)41-16-8-13-28(41)32(46)36-24-9-7-10-24/h4-6,11-12,21,24,26,28H,3,7-10,13-20,22H2,1-2H3,(H,35,43)(H,36,46)(H,37,45)/t26-,28-/m0/s1
PubChem CID44128900
ChEMBLCHEMBL2172131
IUPHARN/A
BindingDB50397154
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki42.0 nMPMID22984835BindingDB,ChEMBL

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218