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

NameCHEMBL3917120
Molecular formulaC73H105N21O18S
IUPAC name2-[4-[2-[4-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1596.83
Hydrogen bond acceptor26
Hydrogen bond donor15
XlogP-8.1
SynonymsN/A
Inchi KeyHMVACUVLLXEMAE-GLSSZPEYSA-N
Inchi IDInChI=1S/C73H105N21O18S/c1-43(2)29-55(70(109)84-53(66(75)105)15-28-113-6)85-71(110)57(31-47-34-76-41-79-47)83-59(96)35-78-72(111)65(44(3)4)87-67(106)45(5)81-69(108)56(30-46-33-77-51-10-8-7-9-49(46)51)86-68(107)54(13-14-58(74)95)82-60(97)36-94-42-80-52-12-11-48(32-50(52)73(94)112)92-24-26-93(27-25-92)61(98)37-88-16-18-89(38-62(99)100)20-22-91(40-64(103)104)23-21-90(19-17-88)39-63(101)102/h7-12,32-34,41-45,53-57,65,77H,13-31,35-40H2,1-6H3,(H2,74,95)(H2,75,105)(H,76,79)(H,78,111)(H,81,108)(H,82,97)(H,83,96)(H,84,109)(H,85,110)(H,86,107)(H,87,106)(H,99,100)(H,101,102)(H,103,104)/t45-,53-,54-,55-,56-,57-,65-/m0/s1
PubChem CID134142803
ChEMBLCHEMBL3917120
IUPHARN/A
BindingDBN/A
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
IC50<50.0 nMNoneChEMBL

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