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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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 CASP14

You can:

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

NameBDBM82460
Molecular formulaC137H207N41O39S3
IUPAC name(4S,7R,10R,13R,16S,22R,37R)-37-[[2-[2-[[6-amino-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[2-[[1-[4-amino-2-[[2-[[4-amino-2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]acetyl]amino]-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1S)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Molecular weight3148.59
Hydrogen bond acceptor48
Hydrogen bond donor44
XlogP-16.0
SynonymsL-Ser-L-Ala-L-Asn-L-Ser-L-Asn-L-Pro-L-Ala-L-Met-L-Ala-L-Pro-L-Arg-L-Glu-L-Arg-L-Lys-L-Ala-Gly-L-Cys(1)-L-Lys-L-Asn-L-Phe-L-Phe-L-Trp-L-Lys-L-Thr-L-Phe-L-Thr-L-Ser-L-Cys(1)-OH
Inchi KeyGGYTXJNZMFRSLX-CEXNZKKYSA-N
Inchi IDInChI=1S/C137H207N41O39S3/c1-69(154-113(194)82(37-19-22-47-138)159-115(196)85(40-25-50-149-136(145)146)160-118(199)87(44-45-106(188)189)163-116(197)86(41-26-51-150-137(147)148)164-130(211)101-43-27-52-177(101)133(214)72(4)156-114(195)88(46-54-218-7)158-110(191)71(3)155-129(210)100-42-28-53-178(100)134(215)95(61-104(144)186)171-126(207)96(65-180)172-124(205)93(59-102(142)184)165-111(192)70(2)153-112(193)80(141)64-179)109(190)152-63-105(187)157-98-67-219-220-68-99(135(216)217)174-127(208)97(66-181)173-132(213)108(74(6)183)176-125(206)91(57-77-33-15-10-16-34-77)170-131(212)107(73(5)182)175-119(200)84(39-21-24-49-140)161-122(203)92(58-78-62-151-81-36-18-17-35-79(78)81)168-121(202)90(56-76-31-13-9-14-32-76)166-120(201)89(55-75-29-11-8-12-30-75)167-123(204)94(60-103(143)185)169-117(198)83(162-128(98)209)38-20-23-48-139/h8-18,29-36,62,69-74,80,82-101,107-108,151,179-183H,19-28,37-61,63-68,138-141H2,1-7H3,(H2,142,184)(H2,143,185)(H2,144,186)(H,152,190)(H,153,193)(H,154,194)(H,155,210)(H,156,195)(H,157,187)(H,158,191)(H,159,196)(H,160,199)(H,161,203)(H,162,209)(H,163,197)(H,164,211)(H,165,192)(H,166,201)(H,167,204)(H,168,202)(H,169,198)(H,170,212)(H,171,207)(H,172,205)(H,173,213)(H,174,208)(H,175,200)(H,176,206)(H,188,189)(H,216,217)(H4,145,146,149)(H4,147,148,150)/t69?,70?,71?,72?,73-,74-,80?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91+,92+,93?,94?,95?,96?,97+,98-,99+,100?,101-,107-,108+/m0/s1
PubChem CID91898460
ChEMBLN/A
IUPHARN/A
BindingDB82460
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
Ki0.05 nMPMID9652348BindingDB
Ki0.06 nMPMID10598788BindingDB
Ki0.07 nMPMID9650799BindingDB
Ki0.1 nMPMID10598788, PMID9652348BindingDB
Ki0.12 nMPMID9650799, PMID10598788, PMID9652348BindingDB
Ki0.2 nMPMID10433861BindingDB
Ki0.21 nMPMID9652348BindingDB
Ki3.3 nMPMID11095748BindingDB

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218