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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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GPCR

NameSomatostatin receptor type 4
SpeciesHomo sapiens (Human)
GeneSSTR4
SynonymSS4R
SS4-R
SS-4-R
SRIF2B
SST4 receptor
DiseaseN/A
Length388
Amino acid sequenceMSAPSTLPPGGEEGLGTAWPSAANASSAPAEAEEAVAGPGDARAAGMVAIQCIYALVCLVGLVGNALVIFVILRYAKMKTATNIYLLNLAVADELFMLSVPFVASSAALRHWPFGSVLCRAVLSVDGLNMFTSVFCLTVLSVDRYVAVVHPLRAATYRRPSVAKLINLGVWLASLLVTLPIAIFADTRPARGGQAVACNLQWPHPAWSAVFVVYTFLLGFLLPVLAIGLCYLLIVGKMRAVALRAGWQQRRRSEKKITRLVLMVVVVFVLCWMPFYVVQLLNLFVTSLDATVNHVSLILSYANSCANPILYGFLSDNFRRFFQRVLCLRCCLLEGAGGAEEEPLDYYATALKSKGGAGCMCPPLPCQQEALQPEPGRKRIPLTRTTTF
UniProtP31391
Protein Data BankN/A
GPCR-HGmod modelP31391
3D structure modelThis predicted structure model is from GPCR-EXP P31391.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL1853
IUPHAR358
DrugBankBE0009273

Ligand

NameCHEMBL3350037
Molecular formulaC49H66N10O10S2
IUPAC name(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2S,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1019.25
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP1.0
SynonymsBDBM50192018
Inchi KeyDEQANNDTNATYII-JDBXKHNRSA-N
Inchi IDInChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39+,40+,41+,42+/m1/s1
PubChem CID13690207
ChEMBLCHEMBL3350037
IUPHARN/A
BindingDB50192018
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
IC503.0 nMPMID9216843ChEMBL
Ki<1000.0 nMPMID16220980, PMID24342240ChEMBL
Ki398.0 nMMedChemComm, (2012) 3:12:1531ChEMBL
Ki>1000.0 nMPMID12773038ChEMBL
Ki1904.0 nMPMID9822540ChEMBL
pKD5.76 -PMID11448228ChEMBL

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