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

NameCHEMBL601692
Molecular formulaC37H52N6O6
IUPAC name(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-2-carbonyl]amino]pentanoic acid
Molecular weight676.859
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP2.1
Synonyms(4S)-5-Oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}-4-[({6-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridin-2-yl}-carbonyl)amino]pentanoic Acid
BDBM50307002
(S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(6-phenyl-4-(4-(pyrrolidin-1-ylmethyl)piperidin-1-yl)picolinamido)pentanoic acid
Inchi KeyBDSUWXPQUDLPGI-HKBQPEDESA-N
Inchi IDInChI=1S/C37H52N6O6/c1-2-3-9-24-49-37(48)43-22-20-42(21-23-43)36(47)31(12-13-34(44)45)39-35(46)33-26-30(25-32(38-33)29-10-5-4-6-11-29)41-18-14-28(15-19-41)27-40-16-7-8-17-40/h4-6,10-11,25-26,28,31H,2-3,7-9,12-24,27H2,1H3,(H,39,46)(H,44,45)/t31-/m0/s1
PubChem CID45142217
ChEMBLCHEMBL601692
IUPHARN/A
BindingDB50307002
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1.1 nMPMID20141147, PMID20097563BindingDB,ChEMBL

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