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GPCR

NameSomatostatin receptor type 1
SpeciesHomo sapiens (Human)
GeneSSTR1
SynonymSRIF-2
SS-1-R
SS1-R
SS1R
SST1 receptor
DiseaseAlzheimer disease
Cushing's disease
Neuroendocrine cancer
Length391
Amino acid sequenceMFPNGTASSPSSSPSPSPGSCGEGGGSRGPGAGAADGMEEPGRNASQNGTLSEGQGSAILISFIYSVVCLVGLCGNSMVIYVILRYAKMKTATNIYILNLAIADELLMLSVPFLVTSTLLRHWPFGALLCRLVLSVDAVNMFTSIYCLTVLSVDRYVAVVHPIKAARYRRPTVAKVVNLGVWVLSLLVILPIVVFSRTAANSDGTVACNMLMPEPAQRWLVGFVLYTFLMGFLLPVGAICLCYVLIIAKMRMVALKAGWQQRKRSERKITLMVMMVVMVFVICWMPFYVVQLVNVFAEQDDATVSQLSVILGYANSCANPILYGFLSDNFKRSFQRILCLSWMDNAAEEPVDYYATALKSRAYSVEDFQPENLESGGVFRNGTCTSRITTL
UniProtP30872
Protein Data BankN/A
GPCR-HGmod modelP30872
3D structure modelThis predicted structure model is from GPCR-EXP P30872.
BioLiPN/A
Therapeutic Target DatabaseT16633
ChEMBLCHEMBL1917
IUPHAR355
DrugBankBE0000452

Ligand

NameCHEMBL428281
Molecular formulaC57H69N9O11S2
IUPAC name(4R,7S,10R,13S,19S,22R,25R)-25-amino-13-(4-aminobutyl)-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
Molecular weight1120.35
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP2.2
SynonymsBDBM50136826
(14S,16R,25R)-25-Amino-13-(4-amino-butyl)-7,22-dibenzyl-19-(4-hydroxy-benzyl)-10-((R)-1-hydroxy-ethyl)-16-(1-naphthalen-2-yl-ethyl)-6,12,18-tri(S)-oxo-9,21-di(R)-oxo-15,24-dioxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacosane-4-carboxylic acid
Inchi KeyBCXQZFAVVLDMBN-RRPPXVGESA-N
Inchi IDInChI=1S/C57H69N9O11S2/c1-33(39-23-22-38-17-9-10-18-40(38)30-39)48-55(74)60-43(19-11-12-26-58)51(70)66-49(34(2)67)56(75)63-45(28-36-15-7-4-8-16-36)53(72)64-47(57(76)77)32-79-78-31-42(59)50(69)61-44(27-35-13-5-3-6-14-35)52(71)62-46(54(73)65-48)29-37-20-24-41(68)25-21-37/h3-10,13-18,20-25,30,33-34,42-49,67-68H,11-12,19,26-29,31-32,58-59H2,1-2H3,(H,60,74)(H,61,69)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H,66,70)(H,76,77)/t33-,34+,42-,43-,44+,45-,46-,47-,48?,49+/m0/s1
PubChem CID44368630
ChEMBLN/A
IUPHARN/A
BindingDB50136826
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
IC50545.0 nMPMID14667215BindingDB

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