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

NameCHEMBL120827
Molecular formulaC41H49N7O8
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-(benzylamino)-3-oxopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight767.884
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP3.1
SynonymsBDBM50092399
3-(2-{[2-(2-Benzylcarbamoyl-acetylamino)-3-(1H-indol-3-yl)-propionyl]-methyl-amino}-hexanoylamino)-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
Inchi KeyCJJSLAZABBDCCM-CUPIEXAXSA-N
Inchi IDInChI=1S/C41H49N7O8/c1-3-4-19-34(40(55)47-32(22-37(51)52)39(54)46-31(38(42)53)20-26-13-7-5-8-14-26)48(2)41(56)33(21-28-25-43-30-18-12-11-17-29(28)30)45-36(50)23-35(49)44-24-27-15-9-6-10-16-27/h5-18,25,31-34,43H,3-4,19-24H2,1-2H3,(H2,42,53)(H,44,49)(H,45,50)(H,46,54)(H,47,55)(H,51,52)/t31-,32-,33-,34-/m0/s1
PubChem CID10723875
ChEMBLCHEMBL120827
IUPHARN/A
BindingDB50092399
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
43421Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452
43422Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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