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

NameCHEMBL394775
Molecular formulaC80H130N28O21
IUPAC name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[1-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]cyclopropanecarbonyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight1820.09
Hydrogen bond acceptor26
Hydrogen bond donor30
XlogP-8.6
SynonymsN/A
Inchi KeyDJRWAFHLOLGXHH-GILZCFBMSA-N
Inchi IDInChI=1S/C80H130N28O21/c1-42(2)34-54(72(124)96-44(4)66(118)103-56(37-59(85)112)73(125)99-49(64(86)116)26-27-58(84)111)104-69(121)50(22-12-14-30-81)101-68(120)52(24-16-32-91-78(87)88)100-65(117)43(3)97-75(127)57(41-109)105-70(122)51(23-13-15-31-82)102-71(123)53(25-17-33-92-79(89)90)106-77(129)80(28-29-80)108-62(115)40-95-76(128)63(45(5)110)107-74(126)55(36-47-20-10-7-11-21-47)98-61(114)39-93-60(113)38-94-67(119)48(83)35-46-18-8-6-9-19-46/h6-11,18-21,42-45,48-57,63,109-110H,12-17,22-41,81-83H2,1-5H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,128)(H,96,124)(H,97,127)(H,98,114)(H,99,125)(H,100,117)(H,101,120)(H,102,123)(H,103,118)(H,104,121)(H,105,122)(H,106,129)(H,107,126)(H,108,115)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
PubChem CID44430585
ChEMBLCHEMBL394775
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
61754Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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