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

NameBDBM82456
Molecular formulaC45H57N9O8S2
IUPAC name(6S,9S,12R,15S)-9-(4-aminobutyl)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1,2-dithia-4,7,10,13,16-pentazacyclononadecane-3-carboxamide
Molecular weight916.126
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.0
SynonymsBIM 23030
CAS_117580-24-2
Inchi KeyXFRLQUSWDUGLDK-DJWPHTHZSA-N
Inchi IDInChI=1S/C45H57N9O8S2/c1-26(2)38-43(61)54-45(44(62)51-34(39(47)57)22-27-10-4-3-5-11-27)64-63-21-19-37(56)49-35(23-28-15-17-30(55)18-16-28)41(59)52-36(24-29-25-48-32-13-7-6-12-31(29)32)42(60)50-33(40(58)53-38)14-8-9-20-46/h3-7,10-13,15-18,25-26,33-36,38,45,48,55H,8-9,14,19-24,46H2,1-2H3,(H2,47,57)(H,49,56)(H,50,60)(H,51,62)(H,52,59)(H,53,58)(H,54,61)/t33-,34-,35-,36+,38-,45?/m0/s1
PubChem CID57339667
ChEMBLN/A
IUPHARN/A
BindingDB82456
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
Ki<10000.0 nMPMID10598788, PMID9650799BindingDB
Ki1000.0 nMPMID8100350, PMID7870182BindingDB
Ki6760.82 nMPMID10598788BindingDB
Ki8709.63 nMPMID10598788BindingDB
Ki8709.64 nMPMID9650799BindingDB

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