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

NameCHEMBL513247
Molecular formulaC26H27ClN2O3
IUPAC nameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)isoquinoline-4-carboxamide
Molecular weight450.963
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP4.9
SynonymsBDBM50275776
N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)isoquinoline-4-carboxamide
Inchi KeyDEVBBISJUZSUQK-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H27ClN2O3/c27-21-7-5-19(6-8-21)11-14-29(22-9-12-26(13-10-22)31-15-16-32-26)25(30)24-18-28-17-20-3-1-2-4-23(20)24/h1-8,17-18,22H,9-16H2
PubChem CID44589862
ChEMBLCHEMBL513247
IUPHARN/A
BindingDB50275776
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
58174C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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