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

NameCHEMBL427956
Molecular formulaC36H57N7O6
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[5-amino-2-(3-aminopropyl)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
Molecular weight683.895
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP0.4
SynonymsBDBM50286863
(S)-2-{(S)-2-[(S)-2-({(R)-1-[5-Amino-2-(3-amino-propyl)-pentanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(1H-indol-3-yl)-propionylamino]-3,3-dimethyl-butyrylamino}-4-methyl-pentanoic acid
Inchi KeyGBKKQCVVANVNHX-VZNYXHRGSA-N
Inchi IDInChI=1S/C36H57N7O6/c1-22(2)19-28(35(48)49)41-33(46)30(36(3,4)5)42-31(44)27(20-24-21-39-26-14-7-6-13-25(24)26)40-32(45)29-15-10-18-43(29)34(47)23(11-8-16-37)12-9-17-38/h6-7,13-14,21-23,27-30,39H,8-12,15-20,37-38H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)(H,48,49)/t27-,28-,29+,30+/m0/s1
PubChem CID44264255
ChEMBLCHEMBL427956
IUPHARN/A
BindingDB50286863
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
92364Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

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