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

NameCHEMBL161242
Molecular formulaC42H51N7O7
IUPAC name(2S,5R,8R)-5,8-dibenzyl-12-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight765.912
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP2.0
SynonymsBDBM50404021
Inchi KeyCYHLISRFWYDECV-BOIDKCOLSA-N
Inchi IDInChI=1S/C42H51N7O7/c50-20-22-56-21-19-48-15-17-49(18-16-48)42(55)34-26-38(51)46-37(25-31-27-43-35-14-8-7-13-33(31)35)41(54)47-36(24-30-11-5-2-6-12-30)40(53)45-32(28-44-39(34)52)23-29-9-3-1-4-10-29/h1-14,27,32,34,36-37,43,50H,15-26,28H2,(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t32-,34?,36-,37+/m1/s1
PubChem CID44374427
ChEMBLCHEMBL161242
IUPHARN/A
BindingDB50404021
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
53511Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
53512Substance-K receptorP21452TACR2Homo sapiens (Human)398

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