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

NameCHEMBL2170403
Molecular formulaC44H62N12O8
IUPAC name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[2,3-dihydroxypropyl-[[(2S)-3-phenyl-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanamide
Molecular weight887.056
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP-0.6
SynonymsBDBM50396422
Inchi KeyNWCRSZIJDPIRGJ-BEUIHVCQSA-N
Inchi IDInChI=1S/C44H62N12O8/c45-40(61)35(23-30-11-4-1-5-12-30)53-41(62)34(17-10-18-49-44(46)47)52-42(63)36(24-31-13-6-2-7-14-31)50-39(60)28-56(26-33(58)29-57)54-43(64)37(25-32-15-8-3-9-16-32)51-38(59)27-55-21-19-48-20-22-55/h1-9,11-16,33-37,48,57-58H,10,17-29H2,(H2,45,61)(H,50,60)(H,51,59)(H,52,63)(H,53,62)(H,54,64)(H4,46,47,49)/t33?,34-,35-,36-,37-/m0/s1
PubChem CID71458843
ChEMBLCHEMBL2170403
IUPHARN/A
BindingDB50396422
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
233561Pyroglutamylated RF-amide peptide receptorQ96P65QRFPRHomo sapiens (Human)431

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