Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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

NameCHEMBL3355097
Molecular formulaC52H56Br2N6O5
IUPAC name2-[(1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-38-ethyl-14,30-bis[(4-nitrophenyl)methyl]-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-yl]ethanol;dibromide
Molecular weight1004.86
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogPNone
SynonymsBDBM50025030
Inchi KeyCSHQOJIGRNCSBW-IMPULFQBSA-L
Inchi IDInChI=1S/C52H56N6O5.2BrH/c1-2-35-31-57(29-33-11-15-37(16-12-33)55(60)61)22-20-51-43-7-3-6-10-46(43)54-28-42-40-26-48-52(21-23-58(48,32-36(40)19-24-59)30-34-13-17-38(18-14-34)56(62)63)44-8-4-5-9-45(44)53(50(42)52)27-41(49(51)54)39(35)25-47(51)57;;/h3-18,27-28,35-36,39-40,47-50,59H,2,19-26,29-32H2,1H3;2*1H/q+2;;/p-2/b41-27-,42-28-;;/t35-,36-,39+,40+,47+,48+,49+,50+,51-,52-,57?,58?;;/m1../s1
PubChem CID118720625
ChEMBLCHEMBL3355097
IUPHARN/A
BindingDB50025030
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
443658Muscarinic acetylcholine receptor M2P06199CHRM2Sus scrofa (Pig)466

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