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

NameCHEMBL2111654
Molecular formulaC31H34N4O5
IUPAC namebenzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate
Molecular weight542.636
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.5
SynonymsBDBM50421364
Inchi KeyAQFOKRQZUHTMCC-HHHXNRCGSA-N
Inchi IDInChI=1S/C31H34N4O5/c1-23-9-8-14-26(21-23)32-31(39)33-27(15-16-28(36)40-22-24-10-4-2-5-11-24)30(38)35-19-17-34(18-20-35)29(37)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H2,32,33,39)/t27-/m1/s1
PubChem CID71452639
ChEMBLCHEMBL2111654
IUPHARN/A
BindingDB50421364
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
11648Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
11647Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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