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
SpeciesRattus norvegicus (Rat)
GeneCckbr
SynonymCHOLREC
Cholecystokinin-2 receptor
CCK2-R
CCK2 receptor
CCK-BR
[ Show all ]
DiseaseN/A for non-human GPCRs
Length452
Amino acid sequenceMELLKLNRSVQGPGPGSGSSLCRPGVSLLNSSSAGNLSCDPPRIRGTGTRELEMAIRITLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAISYLMGVSVSVSTLNLVAIALERYSAICRPLQARVWQTRSHAARVILATWLLSGLLMVPYPVYTMVQPVGPRVLQCMHRWPSARVQQTWSVLLLLLLFFIPGVVIAVAYGLISRELYLGLHFDGENDSETQSRARNQGGLPGGAAPGPVHQNGGCRPVTSVAGEDSDGCCVQLPRSRLEMTTLTTPTPGPVPGPRPNQAKLLAKKRVVRMLLVIVLLFFLCWLPVYSVNTWRAFDGPGAQRALSGAPISFIHLLSYVSACVNPLVYCFMHRRFRQACLDTCARCCPRPPRARPQPLPDEDPPTPSIASLSRLSYTTISTLGPG
UniProtP30553
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3508
IUPHAR77
DrugBankN/A

Ligand

NameCHEMBL371019
Molecular formulaC33H40N6O6S
IUPAC nametert-butyl N-[(2S)-1-[[(3R,6S,8aS)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Molecular weight648.779
Hydrogen bond acceptor7
Hydrogen bond donor5
XlogP3.3
SynonymsBDBM50177874
(3S,6S,9R,1''S)-3-[Nalpha-(tert-butoxycarbonyl)-L-tryptophyl)amino]-9-[(1''-carbamoyl-2''-phenyl)ethyl]carbamoyl-2-oxo-7-thio-1-azabicyclo[4.3.0]nonane
Inchi KeyBCTNVHYDCBUXNU-IRGGMKSGSA-N
Inchi IDInChI=1S/C33H40N6O6S/c1-33(2,3)45-32(44)38-25(16-20-17-35-22-12-8-7-11-21(20)22)29(41)36-23-13-14-27-39(31(23)43)26(18-46-27)30(42)37-24(28(34)40)15-19-9-5-4-6-10-19/h4-12,17,23-27,35H,13-16,18H2,1-3H3,(H2,34,40)(H,36,41)(H,37,42)(H,38,44)/t23-,24-,25-,26-,27-/m0/s1
PubChem CID11628854
ChEMBLCHEMBL371019
IUPHARN/A
BindingDB50177874
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMPMID16302807BindingDB,ChEMBL

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