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

NameCHEMBL1802478
Molecular formulaC50H71N13O8
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[di(piperidin-1-yl)amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
Molecular weight982.201
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP1.6
SynonymsBDBM50347846
Inchi KeyWHKGVVCZCPJAER-FDXDWZSASA-N
Inchi IDInChI=1S/C50H71N13O8/c51-32-43(65)55-33-44(66)56-39(29-35-17-6-1-7-18-35)46(68)60-42(34-64)48(70)58-40(30-36-19-8-2-9-20-36)47(69)57-38(23-16-24-54-50(52)53)45(67)59-41(31-37-21-10-3-11-22-37)49(71)63(61-25-12-4-13-26-61)62-27-14-5-15-28-62/h1-3,6-11,17-22,38-42,64H,4-5,12-16,23-34,51H2,(H,55,65)(H,56,66)(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H4,52,53,54)/t38-,39-,40-,41-,42-/m0/s1
PubChem CID56683368
ChEMBLCHEMBL1802478
IUPHARN/A
BindingDB50347846
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
373380Pyroglutamylated RF-amide peptide receptorQ96P65QRFPRHomo sapiens (Human)431

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