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

NameCHEMBL8899
Molecular formulaC37H61N7O9
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[2-[2-[(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-2-yl]-2-oxoethyl]hydrazinyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight747.935
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP1.0
SynonymsBDBM50281804
(S)-2-{(2S,3S)-2-[(S)-2-(N''-{2-[(S)-1-((S)-5-Amino-2-tert-butoxycarbonylamino-pentanoyl)-pyrrolidin-2-yl]-2-oxo-ethyl}-hydrazino)-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
Inchi KeySBCOEIFCZFOXSF-PAGGWMLNSA-N
Inchi IDInChI=1S/C37H61N7O9/c1-8-23(4)31(33(48)40-28(35(50)51)19-22(2)3)42-32(47)27(20-24-13-15-25(45)16-14-24)43-39-21-30(46)29-12-10-18-44(29)34(49)26(11-9-17-38)41-36(52)53-37(5,6)7/h13-16,22-23,26-29,31,39,43,45H,8-12,17-21,38H2,1-7H3,(H,40,48)(H,41,52)(H,42,47)(H,50,51)/t23-,26-,27-,28-,29-,31-/m0/s1
PubChem CID44265536
ChEMBLCHEMBL8899
IUPHARN/A
BindingDB50281804
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
309941Neurotensin receptor type 1P20789Ntsr1Rattus norvegicus (Rat)424

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