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GPCR

NameCholecystokinin receptor type A
SpeciesHomo sapiens (Human)
GeneCCKAR
Synonymcholecystokinin-1 receptor
CCK1-R
CCK1 receptor
CCK-AR
CCK-A receptor
[ Show all ]
DiseasePancreatic cancer; Obesity
Eating disorder
Pancreatic disease
Gallstone prophylaxis; Obesity
Gastrointestinal disease
[ Show all ]
Length428
Amino acid sequenceMDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLELYQGIKFEASQKKSAKERKPSTTSSGKYEDSDGCYLQKTRPPRKLELRQLSTGSSSRANRIRSNSSAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGARGEVGEEEEGGTTGASLSRFSYSHMSASVPPQ
UniProtP32238
Protein Data Bank1d6g
GPCR-HGmod modelP32238
3D structure modelThis structure is from PDB ID 1d6g.
BioLiPBL0007611
Therapeutic Target DatabaseT28330
ChEMBLCHEMBL1901
IUPHAR76
DrugBankBE0000402

Ligand

NameCHEMBL59865
Molecular formulaC33H43N7O7
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight649.749
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP-1.0
SynonymsBDBM50092394
3-(2-{[2-(2-Amino-acetylamino)-3-(1H-indol-3-yl)-propionyl]-methyl-amino}-hexanoylamino)-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
(S)-3-((S)-2-{[(S)-2-(2-Amino-acetylamino)-3-(S)-1H-indol-3-yl-propionyl]-methyl-amino}-hexanoylamino)-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
Inchi KeyCXNFPROZKYIEPE-FWEHEUNISA-N
Inchi IDInChI=1S/C33H43N7O7/c1-3-4-14-27(40(2)33(47)26(37-28(41)18-34)16-21-19-36-23-13-9-8-12-22(21)23)32(46)39-25(17-29(42)43)31(45)38-24(30(35)44)15-20-10-6-5-7-11-20/h5-13,19,24-27,36H,3-4,14-18,34H2,1-2H3,(H2,35,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)/t24-,25-,26-,27-/m0/s1
PubChem CID10794311
ChEMBLCHEMBL59865
IUPHARN/A
BindingDB50092394
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nM, Bioorg. Med. Chem. Lett., (1993) 3:10:2011BindingDB,ChEMBL
Ratio<2994.0 -Bioorg. Med. Chem. Lett., (1993) 3:10:2011ChEMBL

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