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 ●DMFold ●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

NameCHEMBL266516
Molecular formulaC57H71N13O8S
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1098.34
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP4.3
SynonymsBDBM50040324
PhCH2CH2(CO)His-(BzthAla)-Ala-Val-DAla-His-Pro(psi)-Phe-NH2
Inchi KeySEBSJLNQDQWMLK-ARGXZMAYSA-N
Inchi IDInChI=1S/C57H71N13O8S/c1-34(2)50(56(77)65-35(3)52(73)68-47(27-41-29-60-33-63-41)57(78)70-23-13-18-42(70)30-61-44(51(58)72)24-38-16-9-6-10-17-38)69-53(74)36(4)64-54(75)45(25-39-31-79-48-20-12-11-19-43(39)48)67-55(76)46(26-40-28-59-32-62-40)66-49(71)22-21-37-14-7-5-8-15-37/h5-12,14-17,19-20,28-29,31-36,42,44-47,50,61H,13,18,21-27,30H2,1-4H3,(H2,58,72)(H,59,62)(H,60,63)(H,64,75)(H,65,77)(H,66,71)(H,67,76)(H,68,73)(H,69,74)/t35-,36-,42+,44-,45-,46-,47-,50-/m0/s1
PubChem CID44359077
ChEMBLCHEMBL266516
IUPHARN/A
BindingDB50040324
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
311935Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218