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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

NameCHEMBL411202
Molecular formulaC47H60N10O12S3
IUPAC name4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzenesulfonic acid
Molecular weight1053.23
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP0.1
SynonymsBDBM50003667
4-{2-Acetylamino-2-[1-({[1-{1-[2-carbamoyl-1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-ethylcarbamoyl]-3-methylsulfanyl-propylcarbamoyl}-2-(1H-indol-3-yl)-ethylcarbamoyl]-methyl}-carbamoyl)-3-methylsulfanyl-propylcarbamoyl]-ethyl}-benzenesulfonic acid
Inchi KeyCDKOMQMSEQKVBC-BGBFCPIGSA-N
Inchi IDInChI=1S/C47H60N10O12S3/c1-27(58)52-37(22-29-13-15-31(16-14-29)72(67,68)69)45(64)54-34(17-19-70-2)43(62)51-26-41(60)53-38(23-30-25-50-33-12-8-7-11-32(30)33)46(65)55-35(18-20-71-3)44(63)57-39(24-40(48)59)47(66)56-36(42(49)61)21-28-9-5-4-6-10-28/h4-16,25,34-39,50H,17-24,26H2,1-3H3,(H2,48,59)(H2,49,61)(H,51,62)(H,52,58)(H,53,60)(H,54,64)(H,55,65)(H,56,66)(H,57,63)(H,67,68,69)/t34-,35-,36-,37-,38-,39-/m0/s1
PubChem CID44356244
ChEMBLCHEMBL411202
IUPHARN/A
BindingDB50003667
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
IC50200.0 nMPMID1433225BindingDB,ChEMBL

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