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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 3
SpeciesHomo sapiens (Human)
GeneSSTR3
SynonymSSR-28
SS3R
SS3-R
SS-3-R
SRIF1C
[ Show all ]
DiseaseN/A
Length418
Amino acid sequenceMDMLHPSSVSTTSEPENASSAWPPDATLGNVSAGPSPAGLAVSGVLIPLVYLVVCVVGLLGNSLVIYVVLRHTASPSVTNVYILNLALADELFMLGLPFLAAQNALSYWPFGSLMCRLVMAVDGINQFTSIFCLTVMSVDRYLAVVHPTRSARWRTAPVARTVSAAVWVASAVVVLPVVVFSGVPRGMSTCHMQWPEPAAAWRAGFIIYTAALGFFGPLLVICLCYLLIVVKVRSAGRRVWAPSCQRRRRSERRVTRMVVAVVALFVLCWMPFYVLNIVNVVCPLPEEPAFFGLYFLVVALPYANSCANPILYGFLSYRFKQGFRRVLLRPSRRVRSQEPTVGPPEKTEEEDEEEEDGEESREGGKGKEMNGRVSQITQPGTSGQERPPSRVASKEQQLLPQEASTGEKSSTMRISYL
UniProtP32745
Protein Data BankN/A
GPCR-HGmod modelP32745
3D structure modelThis predicted structure model is from GPCR-EXP P32745.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2028
IUPHAR357
DrugBankBE0003529

Ligand

NameCHEMBL387005
Molecular formulaC73H99IN16O15S2
IUPAC name(1R,4R,7R,10S,15R,18S,21S,24S,27R,30S,33S)-10-amino-7-(4-aminobutyl)-4-benzyl-27-[(1R)-1-hydroxyethyl]-24-[(4-hydroxy-2-iodophenyl)methyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-31-methyl-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[19.14.8]tritetracontane-15-carboxamide
Molecular weight1631.72
Hydrogen bond acceptor20
Hydrogen bond donor18
XlogP1.9
SynonymsBDBM50159438
cyclo(7-12) Des-AA1,2,5-[Glu7,D-Trp8,(NMe)IAmp9,m-I-Tyr11,Lys12]SRIF
Inchi KeyBISKEDCOTSGVNU-FSWRRGMRSA-N
Inchi IDInChI=1S/C73H99IN16O15S2/c1-40(2)79-35-44-22-20-43(21-23-44)31-60-71(103)89-62(41(3)92)72(104)85-56(32-45-24-25-47(93)34-49(45)74)69(101)82-53-19-11-13-29-78-61(94)27-26-54(67(99)86-57(73(105)90(60)4)33-46-36-80-51-17-9-8-16-48(46)51)83-68(100)55(30-42-14-6-5-7-15-42)84-65(97)52(18-10-12-28-75)81-64(96)50(76)38-106-107-39-59(63(77)95)88-70(102)58(37-91)87-66(53)98/h5-9,14-17,20-25,34,36,40-41,50,52-60,62,79-80,91-93H,10-13,18-19,26-33,35,37-39,75-76H2,1-4H3,(H2,77,95)(H,78,94)(H,81,96)(H,82,101)(H,83,100)(H,84,97)(H,85,104)(H,86,99)(H,87,98)(H,88,102)(H,89,103)/t41-,50-,52-,53+,54-,55-,56+,57+,58+,59+,60+,62-/m1/s1
PubChem CID44388027
ChEMBLCHEMBL387005
IUPHARN/A
BindingDB50159438
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
IC50254.0 nMPMID15658865BindingDB,ChEMBL

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