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

NameCHEMBL415455
Molecular formulaC57H72N14O8
IUPAC name(2S)-N-[2-[[(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]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N,3-dimethylbutanamide
Molecular weight1081.29
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.1
SynonymsBDBM50040302
PhCH2CH2(CO)His-Trp-Ala-Val-Sar-His-DPro(psi)Phe-NH2
Inchi KeyDPUMTKAHOOGIJJ-QVJCRRLUSA-N
Inchi IDInChI=1S/C57H72N14O8/c1-35(2)51(57(79)70(4)32-50(73)67-48(27-41-30-60-34-64-41)56(78)71-23-13-18-42(71)31-62-45(52(58)74)24-38-16-9-6-10-17-38)69-53(75)36(3)65-54(76)46(25-39-28-61-44-20-12-11-19-43(39)44)68-55(77)47(26-40-29-59-33-63-40)66-49(72)22-21-37-14-7-5-8-15-37/h5-12,14-17,19-20,28-30,33-36,42,45-48,51,61-62H,13,18,21-27,31-32H2,1-4H3,(H2,58,74)(H,59,63)(H,60,64)(H,65,76)(H,66,72)(H,67,73)(H,68,77)(H,69,75)/t36-,42-,45-,46-,47-,48-,51-/m0/s1
PubChem CID44358777
ChEMBLCHEMBL415455
IUPHARN/A
BindingDB50040302
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
65960Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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