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

NameCHEMBL274937
Molecular formulaC51H68N14O9
IUPAC name(2S)-N-[2-[[(2S)-1-[[(2S)-1-acetamido-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
Molecular weight1021.19
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP1.8
SynonymsN/A
Inchi KeyWHLLHGKCCXUQLK-HDCGPCFNSA-N
Inchi IDInChI=1S/C51H68N14O9/c1-29(2)16-37(23-55-32(6)67)60-49(72)41(19-35-21-53-26-57-35)61-44(68)24-56-51(74)45(30(3)4)64-46(69)31(5)59-48(71)40(18-34-25-65(28-66)43-15-11-10-14-38(34)43)63-50(73)42(20-36-22-54-27-58-36)62-47(70)39(52)17-33-12-8-7-9-13-33/h7-15,21-22,25-31,37,39-42,45H,16-20,23-24,52H2,1-6H3,(H,53,57)(H,54,58)(H,55,67)(H,56,74)(H,59,71)(H,60,72)(H,61,68)(H,62,70)(H,63,73)(H,64,69)/t31-,37-,39+,40-,41-,42-,45-/m0/s1
PubChem CID44361684
ChEMBLCHEMBL274937
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
373419Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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