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

NameCHEMBL2153436
Molecular formulaC27H23F2N3O3
IUPAC namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
Molecular weight475.496
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.5
SynonymsBDBM50393162
Inchi KeyPJKNCFGLXAEWPG-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H23F2N3O3/c1-35-27(34)25-21(7-3-8-22(25)28)18-10-11-19(23(29)15-18)16-31-24(33)9-2-6-20-13-12-17-5-4-14-30-26(17)32-20/h3-5,7-8,10-15H,2,6,9,16H2,1H3,(H,31,33)
PubChem CID71449505
ChEMBLCHEMBL2153436
IUPHARN/A
BindingDB50393162
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
261234B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353
261233Succinate receptor 1Q9BXA5SUCNR1Homo sapiens (Human)334

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