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

NameCHEMBL1688108
Molecular formulaC39H50N12O6S
IUPAC name(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(6S,9S)-4-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-3,8-dioxo-1,4,7-thiadiazecan-9-yl]-3-phenylpropanamide
Molecular weight814.967
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP0.0
SynonymsBDBM50339349
(S)-2-acetamido-N-((R)-1-((6S,9S)-4-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-6-(3-guanidinopropyl)-3,8-dioxo-1,4,7-thiadiazecan-9-ylamino)-1-oxo-3-phenylpropan-2-yl)-3-(1H-imidazol-4-yl)propanamide
Inchi KeyDPRUDGOHUWTPRM-KELWCDABSA-N
Inchi IDInChI=1S/C39H50N12O6S/c1-23(52)47-31(16-27-18-43-22-46-27)37(56)49-30(14-24-8-3-2-4-9-24)36(55)50-32-20-58-21-34(53)51(19-26(48-38(32)57)10-7-13-44-39(41)42)33(35(40)54)15-25-17-45-29-12-6-5-11-28(25)29/h2-6,8-9,11-12,17-18,22,26,30-33,45H,7,10,13-16,19-21H2,1H3,(H2,40,54)(H,43,46)(H,47,52)(H,48,57)(H,49,56)(H,50,55)(H4,41,42,44)/t26-,30+,31-,32+,33-/m0/s1
PubChem CID53318436
ChEMBLCHEMBL1688108
IUPHARN/A
BindingDB50339349
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
65900Melanocortin receptor 3P33033Mc3rMus musculus (Mouse)323
65902Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
65901Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
65903Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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