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:

Ligand

NameCHEMBL3899699
Molecular formulaC36H57BrN8O8
IUPAC name(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
Molecular weight809.804
Hydrogen bond acceptor11
Hydrogen bond donor8
XlogP-1.9
SynonymsBDBM50206697
Inchi KeyCNOYQNGPQZRJKW-XFIBNWRJSA-N
Inchi IDInChI=1S/C36H57BrN8O8/c1-22(2)20-27(34(50)51)42-29(46)21-41-35(52)36(15-19-53-30(36)23-11-13-24(37)14-12-23)44-32(48)28-10-7-18-45(28)33(49)26(9-4-6-17-39)43-31(47)25(40)8-3-5-16-38/h11-14,22,25-28,30H,3-10,15-21,38-40H2,1-2H3,(H,41,52)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,30?,36?/m0/s1
PubChem CID134134595
ChEMBLCHEMBL3899699
IUPHARN/A
BindingDB50206697
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
548419Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418
548418Neurotensin receptor type 2O95665NTSR2Homo sapiens (Human)410

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