Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL396972
Molecular formulaC80H130N28O21
IUPAC name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[1-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[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]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]cyclopropanecarbonyl]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-8.1
SynonymsN/A
Inchi KeyBGAJJBRKNWUYKM-GILZCFBMSA-N
Inchi IDInChI=1S/C80H130N28O21/c1-42(2)34-54(72(124)97-44(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)102-71(123)53(25-17-33-92-79(89)90)106-77(129)80(28-29-80)108-75(127)57(41-109)105-70(122)51(23-13-15-31-82)101-68(120)52(24-16-32-91-78(87)88)100-65(117)43(3)96-61(114)40-95-76(128)63(45(5)110)107-74(126)55(36-47-20-10-7-11-21-47)98-62(115)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,96,114)(H,97,124)(H,98,115)(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,108,127)(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 CID44430599
ChEMBLCHEMBL396972
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
22788Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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