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

NameCHEMBL385081
Molecular formulaC51H86N12O9
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[11-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]undecanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight1011.32
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP-1.0
SynonymsBDBM50408814
Inchi KeySELHXCMRUOOPIS-KOGYHZLWSA-N
Inchi IDInChI=1S/C51H86N12O9/c52-26-14-12-21-37(54)45(66)60-39(22-13-15-27-53)47(68)61-38(23-17-29-58-51(55)56)46(67)57-28-16-6-4-2-1-3-5-7-25-44(65)59-40(33-64)48(69)62-32-36-20-9-8-18-34(36)30-42(62)49(70)63-41-24-11-10-19-35(41)31-43(63)50(71)72/h8-9,18,20,35,37-43,64H,1-7,10-17,19,21-33,52-54H2,(H,57,67)(H,59,65)(H,60,66)(H,61,68)(H,71,72)(H4,55,56,58)/t35-,37-,38-,39-,40-,41-,42+,43-/m0/s1
PubChem CID44354239
ChEMBLCHEMBL385081
IUPHARN/A
BindingDB50408814
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
312244B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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