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

NameCHEMBL410615
Molecular formulaC51H71N13O10
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-acetamido-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]pentanediamide
Molecular weight1026.21
Hydrogen bond acceptor11
Hydrogen bond donor12
XlogP1.3
SynonymsN/A
Inchi KeyWTKUIJOWPBUNLP-RGHKRINMSA-N
Inchi IDInChI=1S/C51H71N13O10/c1-28(2)19-36(25-54-31(6)65)60-49(72)42(22-35-24-53-27-57-35)61-44(68)26-56-51(74)45(29(3)4)64-46(69)30(5)58-48(71)41(21-34-23-55-38-16-12-11-15-37(34)38)63-47(70)39(17-18-43(52)67)62-50(73)40(59-32(7)66)20-33-13-9-8-10-14-33/h8-16,23-24,27-30,36,39-42,45,55H,17-22,25-26H2,1-7H3,(H2,52,67)(H,53,57)(H,54,65)(H,56,74)(H,58,71)(H,59,66)(H,60,72)(H,61,68)(H,62,73)(H,63,70)(H,64,69)/t30-,36-,39-,40+,41-,42-,45-/m0/s1
PubChem CID44361838
ChEMBLCHEMBL410615
IUPHARN/A
BindingDBN/A
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
382017Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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