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

NameCHEMBL267943
Molecular formulaC58H72N12O8S
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-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-(1H-indol-3-yl)-2-[[(2S)-2-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1097.35
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP4.9
SynonymsBDBM50040304
PhCH2CH2(CO)ThiAla-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
Inchi KeyWZHTXNNKISXDFL-MGXUWTQHSA-N
Inchi IDInChI=1S/C58H72N12O8S/c1-35(2)51(57(77)65-36(3)53(73)68-49(29-41-32-60-34-63-41)58(78)70-25-13-19-42(70)33-62-46(52(59)72)27-39-17-9-6-10-18-39)69-54(74)37(4)64-55(75)47(28-40-31-61-45-22-12-11-21-44(40)45)67-56(76)48(30-43-20-14-26-79-43)66-50(71)24-23-38-15-7-5-8-16-38/h5-12,14-18,20-22,26,31-32,34-37,42,46-49,51,61-62H,13,19,23-25,27-30,33H2,1-4H3,(H2,59,72)(H,60,63)(H,64,75)(H,65,77)(H,66,71)(H,67,76)(H,68,73)(H,69,74)/t36-,37-,42-,46-,47-,48-,49-,51-/m0/s1
PubChem CID44359136
ChEMBLCHEMBL267943
IUPHARN/A
BindingDB50040304
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
386201Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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