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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 CASP14

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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

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
Ki0.11 nMPMID10598788BindingDB
Ki0.15 nMPMID10598788BindingDB
Ki0.16 nMPMID9650799BindingDB
Ki0.22 nMPMID10598788, PMID9650799BindingDB
Ki0.3 nMPMID10433861BindingDB
Ki7.1 nMPMID11095748BindingDB

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