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 DMFold 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

NameGastrin-releasing peptide receptor
SpeciesHomo sapiens (Human)
GeneGRPR
SynonymGRP-R
GRP-preferring bombesin receptor
gastrin-releasing peptide receptor
BB2 receptor
BB2
DiseaseSolid tumours
Breast cancer
Cancer
Irritable bowel syndrome
Length384
Amino acid sequenceMALNDCFLLNLEVDHFMHCNISSHSADLPVNDDWSHPGILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCAPYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPGLIIRSHSTGRSTTCMTSLKSTNPSVATFSLINGNICHERYV
UniProtP30550
Protein Data BankN/A
GPCR-HGmod modelP30550
3D structure modelThis predicted structure model is from GPCR-EXP P30550.
BioLiPN/A
Therapeutic Target DatabaseT99816
ChEMBLCHEMBL4959
IUPHAR39
DrugBankN/A

Ligand

NameCompound GRP
Molecular formulaC130H203N37O32S2
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular weight2860.4
Hydrogen bond acceptor39
Hydrogen bond donor36
XlogP-3.9
SynonymsBDBM50071733
Inchi KeyBNEIPTFKHBHJBM-XKNFJVFFSA-N
Inchi IDInChI=1S/C130H203N37O32S2/c1-65(2)47-86(114(183)154-85(129(198)199)39-46-201-18)155-115(184)89(52-77-56-136-63-145-77)149-101(175)62-144-122(191)104(69(9)10)162-109(178)72(14)147-113(182)88(51-76-55-139-81-28-20-19-27-80(76)81)156-116(185)90(53-78-57-137-64-146-78)157-117(186)91(54-97(132)171)150-100(174)61-143-110(179)82(30-23-41-138-130(134)135)152-120(189)95-32-25-43-166(95)127(196)93(50-75-34-36-79(170)37-35-75)159-112(181)84(38-45-200-17)151-111(180)83(29-21-22-40-131)153-124(193)107(74(16)169)164-118(187)87(48-66(3)4)158-123(192)105(70(11)12)163-125(194)106(73(15)168)161-102(176)60-141-98(172)58-140-99(173)59-142-108(177)71(13)148-119(188)94-31-24-42-165(94)126(195)92(49-67(5)6)160-121(190)96-33-26-44-167(96)128(197)103(133)68(7)8/h19-20,27-28,34-37,55-57,63-74,82-96,103-107,139,168-170H,21-26,29-33,38-54,58-62,131,133H2,1-18H3,(H2,132,171)(H,136,145)(H,137,146)(H,140,173)(H,141,172)(H,142,177)(H,143,179)(H,144,191)(H,147,182)(H,148,188)(H,149,175)(H,150,174)(H,151,180)(H,152,189)(H,153,193)(H,154,183)(H,155,184)(H,156,185)(H,157,186)(H,158,192)(H,159,181)(H,160,190)(H,161,176)(H,162,178)(H,163,194)(H,164,187)(H,198,199)(H4,134,135,138)/t71-,72-,73+,74+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1
PubChem CID16209064
ChEMBLCHEMBL413196
IUPHARN/A
BindingDB50071733
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki0.04 nMPMID9873586BindingDB
Ki0.04 nMPMID9873586ChEMBL

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