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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

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GPCR

NameSomatostatin receptor type 2
SpeciesHomo sapiens (Human)
GeneSSTR2
Synonymsomatotropin release-inhibiting factor receptor
SRIF-1
SS-2-R
SS2-R
SS2R
[ Show all ]
DiseaseAcromegaly
Lung cancer
Neuroendocrine cancer
Length369
Amino acid sequenceMDMADEPLNGSHTWLSIPFDLNGSVVSTNTSNQTEPYYDLTSNAVLTFIYFVVCIIGLCGNTLVIYVILRYAKMKTITNIYILNLAIADELFMLGLPFLAMQVALVHWPFGKAICRVVMTVDGINQFTSIFCLTVMSIDRYLAVVHPIKSAKWRRPRTAKMITMAVWGVSLLVILPIMIYAGLRSNQWGRSSCTINWPGESGAWYTGFIIYTFILGFLVPLTIICLCYLFIIIKVKSSGIRVGSSKRKKSEKKVTRMVSIVVAVFIFCWLPFYIFNVSSVSMAISPTPALKGMFDFVVVLTYANSCANPILYAFLSDNFKKSFQNVLCLVKVSGTDDGERSDSKQDKSRLNETTETQRTLLNGDLQTSI
UniProtP30874
Protein Data BankN/A
GPCR-HGmod modelP30874
3D structure modelThis predicted structure model is from GPCR-EXP P30874.
BioLiPN/A
Therapeutic Target DatabaseT53024
ChEMBLCHEMBL1804
IUPHAR356
DrugBankBE0003528

Ligand

Namesst4-selective analogue 17
Molecular formulaC53H62N11O12S2-
IUPAC name(4S,7S,10S,13S,17R,20R,23S,26R,29S)-29-amino-7,23,26-tribenzyl-4-carboxy-10-[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,16,18,21,24,27-nonazacyclotriacontan-17-olate
Molecular weight1109.26
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP1.2
Synonyms(11S,29S)-29-Amino-7-(S)-1-benzyl-23,26-dibenzyl-4-carboxy-10-((S)-1-hydroxy-ethyl)-20-(1H-indol-3-ylmethyl)-13-methyl-6,12,15,28-tetraoxo-9,19,25-tri(R)-oxo-22-(S)-oxo-1,2-dithia-5,8,11,14,16,18,21,24,27-nonaaza-cyclotriacontan-17-ol anion
BDBM50136764
CID44368108
Inchi KeyBNFXQXZSZFDCOU-SMWASMGWSA-N
Inchi IDInChI=1S/C53H62N11O12S2/c1-29-44(66)62-43(30(2)65)50(72)60-40(24-33-18-10-5-11-19-33)48(70)61-42(51(73)74)28-78-77-27-36(54)45(67)57-38(22-31-14-6-3-7-15-31)46(68)58-39(23-32-16-8-4-9-17-32)47(69)59-41(49(71)63-53(76)64-52(75)56-29)25-34-26-55-37-21-13-12-20-35(34)37/h3-21,26,29-30,36,38-43,53,55,65H,22-25,27-28,54H2,1-2H3,(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,66)(H,63,71)(H,73,74)(H2,56,64,75)/q-1/t29-,30+,36+,38+,39-,40-,41+,42+,43-,53+/m0/s1
PubChem CID44368108
ChEMBLN/A
IUPHARN/A
BindingDB50136764
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
IC50<1000.0 nMPMID14667212BindingDB

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