Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

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

You can:

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

NameCHEMBL502077
Molecular formulaC78H101ClN18O18S2
IUPAC name2-[4-[2-[[3-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1678.34
Hydrogen bond acceptor25
Hydrogen bond donor18
XlogP-5.4
SynonymsBDBM50243523
Inchi KeyAQPTXVNPBKVPKV-XQNVDWLZSA-N
Inchi IDInChI=1S/C78H101ClN18O18S2/c1-46(98)69-77(114)92-63(75(112)88-58(70(81)107)37-49-13-18-50-8-2-3-9-51(50)34-49)45-117-116-44-62(76(113)89-60(36-48-16-21-54(22-17-48)85-78(82)115)73(110)90-61(38-52-39-84-56-11-5-4-10-55(52)56)74(111)87-57(71(108)93-69)12-6-7-24-80)91-72(109)59(35-47-14-19-53(79)20-15-47)86-64(99)23-25-83-65(100)40-94-26-28-95(41-66(101)102)30-32-97(43-68(105)106)33-31-96(29-27-94)42-67(103)104/h2-5,8-11,13-22,34,39,46,57-63,69,84,98H,6-7,12,23-33,35-38,40-45,80H2,1H3,(H2,81,107)(H,83,100)(H,86,99)(H,87,111)(H,88,112)(H,89,113)(H,90,110)(H,91,109)(H,92,114)(H,93,108)(H,101,102)(H,103,104)(H,105,106)(H3,82,85,115)/t46-,57+,58+,59-,60+,61-,62-,63+,69+/m1/s1
PubChem CID44560872
ChEMBLCHEMBL502077
IUPHARN/A
BindingDB50243523
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 nMPMID18543899BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417