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

NameCHEMBL121571
Molecular formulaC39H54N8O6S
IUPAC name3-[(2R,5S,8R,11S,14R)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight762.971
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP2.3
SynonymsBDBM50407242
Inchi KeyLYIZVKRYLGRVLP-ZIBKNMLNSA-N
Inchi IDInChI=1S/C39H54N8O6S/c1-24(2)19-27-23-43-30(16-18-54-3)37(51)45-31(13-14-34(40)48)38(52)47-33(21-26-22-42-29-12-8-7-11-28(26)29)39(53)46-32(20-25-9-5-4-6-10-25)36(50)41-17-15-35(49)44-27/h4-12,22,24,27,30-33,42-43H,13-21,23H2,1-3H3,(H2,40,48)(H,41,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)/t27-,30+,31-,32-,33+/m1/s1
PubChem CID44347083
ChEMBLCHEMBL121571
IUPHARN/A
BindingDB50407242
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
199387Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
199388Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384

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