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

NameCHEMBL2111952
Molecular formulaC58H74N14O8
IUPAC name(2S)-N-[(2R)-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)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-3-phenylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1095.32
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP3.7
SynonymsBDBM50407276
Inchi KeyAKDUACLJHDWULK-DZPSSPHWSA-N
Inchi IDInChI=1S/C58H74N14O8/c1-34(2)51(57(79)67-36(4)53(75)70-49(27-42-30-61-33-65-42)58(80)72-22-14-19-43(72)31-63-46(52(59)74)24-38-15-8-6-9-16-38)71-54(76)37(5)66-55(77)47(25-40-28-62-45-21-13-12-20-44(40)45)69-56(78)48(26-41-29-60-32-64-41)68-50(73)23-35(3)39-17-10-7-11-18-39/h6-13,15-18,20-21,28-30,32-37,43,46-49,51,62-63H,14,19,22-27,31H2,1-5H3,(H2,59,74)(H,60,64)(H,61,65)(H,66,77)(H,67,79)(H,68,73)(H,69,78)(H,70,75)(H,71,76)/t35-,36+,37-,43+,46-,47-,48-,49-,51-/m0/s1
PubChem CID10396384
ChEMBLCHEMBL2111952
IUPHARN/A
BindingDB50407276
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
7457Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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