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

NameCHEMBL251926
Molecular formulaC88H152N32O29S
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)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]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 weight2154.44
Hydrogen bond acceptor36
Hydrogen bond donor38
XlogP-16.8
SynonymsN/A
Inchi KeyNMGQADMCGUJJBE-QHPAOQFDSA-N
Inchi IDInChI=1S/C88H152N32O29S/c1-43(2)67(118-65(130)38-102-72(134)57(35-62(94)127)115-75(137)53(24-17-32-101-88(98)99)111-81(143)58(36-63(95)128)113-71(133)48(92)40-121)83(145)103-39-66(131)119-68(45(4)124)84(146)104-37-64(129)106-55(27-33-150-6)78(140)108-50(21-11-14-29-90)74(136)109-51(22-12-15-30-91)79(141)120-69(46(5)125)85(147)116-59(41-122)82(144)114-56(34-47-18-8-7-9-19-47)80(142)112-54(25-26-61(93)126)77(139)110-52(23-16-31-100-87(96)97)73(135)105-44(3)70(132)107-49(20-10-13-28-89)76(138)117-60(42-123)86(148)149/h7-9,18-19,43-46,48-60,67-69,121-125H,10-17,20-42,89-92H2,1-6H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,134)(H,103,145)(H,104,146)(H,105,135)(H,106,129)(H,107,132)(H,108,140)(H,109,136)(H,110,139)(H,111,143)(H,112,142)(H,113,133)(H,114,144)(H,115,137)(H,116,147)(H,117,138)(H,118,130)(H,119,131)(H,120,141)(H,148,149)(H4,96,97,100)(H4,98,99,101)/t44-,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-,69-/m0/s1
PubChem CID24778075
ChEMBLCHEMBL251926
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
Activity49.0 %PMID18181564ChEMBL

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