Home Research COVID-19 Services Publications People Teaching Job Opening News Forum -->
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 ●StarFunc ●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

NameCHEMBL313869
Molecular formulaC41H66N12O10
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[1-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]cycloheptanecarbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight887.053
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-4.4
SynonymsN/A
Inchi KeySZKSRADLWODSGY-QKUYTOGTSA-N
Inchi IDInChI=1S/C41H66N12O10/c42-19-9-6-14-27(43)34(57)50-28(15-10-20-46-40(44)45)35(58)47-24-33(56)52-41(17-7-1-2-8-18-41)39(63)48-23-32(55)49-30(25-54)37(60)53-21-11-16-31(53)36(59)51-29(38(61)62)22-26-12-4-3-5-13-26/h3-5,12-13,27-31,54H,1-2,6-11,14-25,42-43H2,(H,47,58)(H,48,63)(H,49,55)(H,50,57)(H,51,59)(H,52,56)(H,61,62)(H4,44,45,46)/t27-,28-,29-,30-,31-/m0/s1
PubChem CID10629523
ChEMBLCHEMBL313869
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
326993B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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