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

NameCHEMBL2440119
Molecular formulaC33H54N12O8
IUPAC name(1R,2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
Molecular weight746.871
Hydrogen bond acceptor10
Hydrogen bond donor12
XlogP-2.9
SynonymsBDBM50441958
Inchi KeyDVFMZXMRSBGZSI-MPAKYALESA-N
Inchi IDInChI=1S/C33H54N12O8/c1-17(46)26(41-18(2)47)31(53)44-24(9-5-15-40-33(37)38)29(51)42-22-7-3-6-21(22)28(50)43-23(8-4-14-39-32(35)36)30(52)45-25(27(34)49)16-19-10-12-20(48)13-11-19/h10-13,17,21-26,46,48H,3-9,14-16H2,1-2H3,(H2,34,49)(H,41,47)(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H4,35,36,39)(H4,37,38,40)/t17-,21-,22+,23+,24+,25+,26+/m1/s1
PubChem CID72711815
ChEMBLCHEMBL2440119
IUPHARN/A
BindingDB50441958
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
69890Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
69891Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
69889Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
69888Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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