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

NameNeuropeptide S receptor
SpeciesMus musculus (Mouse)
GeneNpsr1
Synonymvasopressin receptor-related receptor 1
PGR14
NPS receptor
GPR154
G-protein coupled receptor PGR14
[ Show all ]
DiseaseN/A for non-human GPCRs
Length371
Amino acid sequenceMPANLTEGSFHANQTVPMLDSSPVACTEIVTFTEALVAEEWGSFYSSFKTEQLITLWVLFVVTIVGNSVVLFSTCRRKRKSRMTFFVTQLAITDSFTGLINILTDIIWRFTGDFMAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQAKVLIGIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLAIISVIYGLVIRTIWMKSKTHETVISNCSDGKLCCSYNRGLISKAKIKAIKYSIVIILAFICCWSPYFLFDILDNFNVLPDTKERFYASVIIQNLPALNSAINPLIYCIFSSSICSPCKMQRSQDSRMTYRERSERHEMQILSKPEFI
UniProtQ8BZP8
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5497
IUPHAR302
DrugBankN/A

Ligand

NameCHEMBL526137
Molecular formulaC95H151N29O28S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2179.49
Hydrogen bond acceptor35
Hydrogen bond donor34
XlogP-12.3
SynonymsN/A
Inchi KeyIBVHHSBLHOSMGM-JXPMTHCYSA-N
Inchi IDInChI=1S/C95H151N29O28S/c1-50(2)75(122-73(133)45-106-80(137)67(42-71(101)131)119-89(146)66(41-56-25-19-36-104-43-56)117-88(145)64(116-79(136)57(99)47-125)39-54-21-9-7-10-22-54)91(148)107-46-74(134)123-76(52(4)128)92(149)108-44-72(132)110-63(32-38-153-6)85(142)112-59(27-14-17-34-97)82(139)113-60(28-15-18-35-98)86(143)124-77(53(5)129)93(150)120-68(48-126)90(147)118-65(40-55-23-11-8-12-24-55)87(144)115-62(30-31-70(100)130)84(141)114-61(29-20-37-105-95(102)103)81(138)109-51(3)78(135)111-58(26-13-16-33-96)83(140)121-69(49-127)94(151)152/h7-12,19,21-25,36,43,50-53,57-69,75-77,125-129H,13-18,20,26-35,37-42,44-49,96-99H2,1-6H3,(H2,100,130)(H2,101,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,142)(H,113,139)(H,114,141)(H,115,144)(H,116,136)(H,117,145)(H,118,147)(H,119,146)(H,120,150)(H,121,140)(H,122,133)(H,123,134)(H,124,143)(H,151,152)(H4,102,103,105)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1
PubChem CID44580140
ChEMBLCHEMBL526137
IUPHARN/A
BindingDBN/A
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
Activity42.0 %PMID18793857ChEMBL

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