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

NameGastrin/cholecystokinin type B receptor
SpeciesBos taurus (Bovine)
GeneCCKBR
SynonymCCK-B receptor
CCK-BR
CCK2-R
Cholecystokinin-2 receptor
DiseaseN/A for non-human GPCRs
Length454
Amino acid sequenceMELLKPNRSVLGSGPGPGASLCRSGGPLLNGSGTGNLSCEPPRIRGAGTRELELAIRVTLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVVCKAVSYFMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIVATWMLSGLLMVPYPVYTAVQPAGPRVLQCMHRWPSARVRQTWSVLLLLLLFFVPGVVMAVAYGLISRELYLGLRFDGDSDSESQSRVGSQGGLPGGTGQGPAQANGRCRSETRLAGEDGDGCYVQLPRSRPALEMSALTAPTPGPGSGTRPAQAKLLAKKRVVRMLLVIVVLFFLCWLPVYSANTWRAFDGPGAHRALSGAPISFIHLLTYASACVNPLVYCFMHRRFRQACLDTCTRCCPRPPRARPRPLPDEDPPTPSIASLSRLSYTTISTLGPG
UniProtP79266
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2720
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL2370120
Molecular formulaC50H63N9O12S2
IUPAC name(3S)-3-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1046.22
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.7
SynonymsBDBM50011543
Ac-Phe(4-CH2CH2COOH)-Met-Gly-Trp-Met-Asp-Phe-NH2
Inchi KeyCEQHJGFECVLIEB-CPIGRZJLSA-N
Inchi IDInChI=1S/C50H63N9O12S2/c1-29(60)54-39(24-32-15-13-30(14-16-32)17-18-43(62)63)48(69)56-36(19-21-72-2)46(67)53-28-42(61)55-40(25-33-27-52-35-12-8-7-11-34(33)35)49(70)57-37(20-22-73-3)47(68)59-41(26-44(64)65)50(71)58-38(45(51)66)23-31-9-5-4-6-10-31/h4-16,27,36-41,52H,17-26,28H2,1-3H3,(H2,51,66)(H,53,67)(H,54,60)(H,55,61)(H,56,69)(H,57,70)(H,58,71)(H,59,68)(H,62,63)(H,64,65)/t36-,37-,38+,39+,40+,41+/m1/s1
PubChem CID73356098
ChEMBLCHEMBL2370120
IUPHARN/A
BindingDB50011543
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
IC50620.0 nMPMID2002454BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417