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

NameCHEMBL71734
Molecular formulaC25H35N3O4
IUPAC name(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-(4-methylphenyl)heptanamide
Molecular weight441.572
Hydrogen bond acceptor5
Hydrogen bond donor4
XlogP2.7
SynonymsBDBM50010554
6-[3-(4-Acetylamino-phenoxy)-2-hydroxy-propylamino]-heptanoic acid p-tolylamide(S,S)
Inchi KeyMHHCJOYFYLUHFU-CVDCTZTESA-N
Inchi IDInChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)/t19-,23-/m0/s1
PubChem CID44310900
ChEMBLCHEMBL71734
IUPHARN/A
BindingDB50010554
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
205432Beta-2 adrenergic receptorP18762Adrb2Mus musculus (Mouse)418

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