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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

NameCHEMBL238269
Molecular formulaC55H72N12O17S3
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(5S,8S,11S)-11-[3-(benzylamino)propyl]-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1269.43
Hydrogen bond acceptor21
Hydrogen bond donor15
XlogP-5.2
SynonymsBDBM50215383
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(5S,8S,11S)-11-[3-(benzylamino)propyl]-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexaazacyclononadecan-18-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl
Inchi KeyBTPUJDRBRIEYKC-RFFYTPBLSA-N
Inchi IDInChI=1S/C55H72N12O17S3/c1-85-21-18-39-50(75)66-43(26-47(71)72)54(79)61-38(13-8-20-57-27-32-9-4-3-5-10-32)49(74)60-30-45(68)59-29-44(55(80)65-42(53(78)63-39)24-33-28-58-37-12-7-6-11-35(33)37)67-51(76)40(19-22-86-2)62-52(77)41(64-48(73)36(56)25-46(69)70)23-31-14-16-34(17-15-31)84-87(81,82)83/h3-7,9-12,14-17,28,36,38-44,57-58H,8,13,18-27,29-30,56H2,1-2H3,(H,59,68)(H,60,74)(H,61,79)(H,62,77)(H,63,78)(H,64,73)(H,65,80)(H,66,75)(H,67,76)(H,69,70)(H,71,72)(H,81,82,83)/t36-,38-,39-,40-,41-,42?,43-,44?/m0/s1
PubChem CID44435443
ChEMBLN/A
IUPHARN/A
BindingDB50215383
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
IC506450.0 nMPMID17562367BindingDB

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