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

NameProteinase-activated receptor 1
SpeciesHomo sapiens (Human)
GeneF2R
SynonymCoagulation factor II receptor
PAR-1
coagulation factor II (thrombin) receptor
protease-activated receptor 1
Thrombin receptor
[ Show all ]
DiseaseThrombosis
Restenosis
Myocardial infarction
Cancer
Atherosclerosis
[ Show all ]
Length425
Amino acid sequenceMGPRRLLLVAACFSLCGPLLSARTRARRPESKATNATLDPRSFLLRNPNDKYEPFWEDEEKNESGLTEYRLVSINKSSPLQKQLPAFISEDASGYLTSSWLTLFVPSVYTGVFVVSLPLNIMAIVVFILKMKVKKPAVVYMLHLATADVLFVSVLPFKISYYFSGSDWQFGSELCRFVTAAFYCNMYASILLMTVISIDRFLAVVYPMQSLSWRTLGRASFTCLAIWALAIAGVVPLLLKEQTIQVPGLNITTCHDVLNETLLEGYYAYYFSAFSAVFFFVPLIISTVCYVSIIRCLSSSAVANRSKKSRALFLSAAVFCIFIICFGPTNVLLIAHYSFLSHTSTTEAAYFAYLLCVCVSSISCCIDPLIYYYASSECQRYVYSILCCKESSDPSSYNSSGQLMASKMDTCSSNLNNSIYKKLLT
UniProtP25116
Protein Data Bank3vw7
GPCR-HGmod modelP25116
3D structure modelThis structure is from PDB ID 3vw7.
BioLiPBL0217099
Therapeutic Target DatabaseT36483
ChEMBLCHEMBL3974
IUPHAR347
DrugBankBE0000928

Ligand

NameCHEMBL42224
Molecular formulaC38H53FN10O5
IUPAC nameN-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[(1S)-1-(2,3-diaminopropanoylamino)-2-(4-fluorophenyl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
Molecular weight748.905
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP2.3
SynonymsBDBM50070671
2-[(S)-1-(2,3-Diamino-propionylamino)-2-(4-fluoro-phenyl)-ethyl]-5-methyl-oxazole-4-carboxylic acid [(S)-1-((S)-1-benzylcarbamoyl-4-guanidino-butylcarbamoyl)-2-cyclohexyl-ethyl]-amide
Inchi KeyAYKLXLKHNRTGOK-BQFSGGQZSA-N
Inchi IDInChI=1S/C38H53FN10O5/c1-23-32(49-37(54-23)31(48-33(50)28(41)21-40)20-25-14-16-27(39)17-15-25)36(53)47-30(19-24-9-4-2-5-10-24)35(52)46-29(13-8-18-44-38(42)43)34(51)45-22-26-11-6-3-7-12-26/h3,6-7,11-12,14-17,24,28-31H,2,4-5,8-10,13,18-22,40-41H2,1H3,(H,45,51)(H,46,52)(H,47,53)(H,48,50)(H4,42,43,44)/t28?,29-,30-,31-/m0/s1
PubChem CID44290276
ChEMBLCHEMBL42224
IUPHARN/A
BindingDB50070671
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC5053000.0 nMPMID9873407BindingDB,ChEMBL

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