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

NameCHEMBL142536
Molecular formulaC48H70N12O7S
IUPAC name(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight959.225
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP3.2
SynonymsN/A
Inchi KeyZXXJKFCPDZJFQH-QVAHEDBMSA-N
Inchi IDInChI=1S/C48H70N12O7S/c1-28(2)19-34(25-53-37(43(49)62)17-18-68-7)57-47(66)40(22-33-24-51-27-55-33)58-41(61)26-54-48(67)42(29(3)4)60-44(63)30(5)56-46(65)39(21-32-23-52-36-16-12-11-15-35(32)36)59-45(64)38(50-6)20-31-13-9-8-10-14-31/h8-16,23-24,27-30,34,37-40,42,50,52-53H,17-22,25-26H2,1-7H3,(H2,49,62)(H,51,55)(H,54,67)(H,56,65)(H,57,66)(H,58,61)(H,59,64)(H,60,63)/t30-,34-,37-,38+,39-,40-,42-/m0/s1
PubChem CID44361739
ChEMBLCHEMBL142536
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
440204Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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