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 DMFold 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:

Ligand

NameCHEMBL437281
Molecular formulaC92H153N31O28S
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]-2-phenylacetyl]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 weight2173.49
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-13.9
SynonymsN/A
Inchi KeyUMVCNUFSWGIBEC-FHYMMHHFSA-N
Inchi IDInChI=1S/C92H153N31O28S/c1-47(2)70(120-68(132)42-105-76(136)62(40-66(98)130)117-79(139)58(29-20-37-104-92(101)102)115-89(149)73(52-23-11-8-12-24-52)123-75(135)53(96)44-124)86(146)106-43-69(133)121-71(49(4)127)87(147)107-41-67(131)109-60(32-38-152-6)82(142)111-55(26-14-17-34-94)78(138)112-56(27-15-18-35-95)83(143)122-72(50(5)128)88(148)118-63(45-125)85(145)116-61(39-51-21-9-7-10-22-51)84(144)114-59(30-31-65(97)129)81(141)113-57(28-19-36-103-91(99)100)77(137)108-48(3)74(134)110-54(25-13-16-33-93)80(140)119-64(46-126)90(150)151/h7-12,21-24,47-50,53-64,70-73,124-128H,13-20,25-46,93-96H2,1-6H3,(H2,97,129)(H2,98,130)(H,105,136)(H,106,146)(H,107,147)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,144)(H,115,149)(H,116,145)(H,117,139)(H,118,148)(H,119,140)(H,120,132)(H,121,133)(H,122,143)(H,123,135)(H,150,151)(H4,99,100,103)(H4,101,102,104)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-/m0/s1
PubChem CID24778210
ChEMBLCHEMBL437281
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
340541Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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