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

NameCHEMBL3964337
Molecular formulaC25H24ClF2N5O2
IUPAC name(3R,4R,5S,7aR)-4-[(E)-2-[5-(2-chlorophenyl)pyridin-2-yl]ethenyl]-6,6-difluoro-3,5-dimethyl-7a-(2H-tetrazol-5-ylmethyl)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
Molecular weight499.947
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP5.1
SynonymsBDBM230693
US9340530, 27
Inchi KeyBOXQIKNFMZYQCE-YNSSLRNISA-N
Inchi IDInChI=1S/C25H24ClF2N5O2/c1-14-18(10-9-17-8-7-16(12-29-17)19-5-3-4-6-20(19)26)22-15(2)35-23(34)24(22,13-25(14,27)28)11-21-30-32-33-31-21/h3-10,12,14-15,18,22H,11,13H2,1-2H3,(H,30,31,32,33)/b10-9+/t14-,15+,18-,22?,24+/m0/s1
PubChem CID127053961
ChEMBLCHEMBL3964337
IUPHARN/A
BindingDB230693
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536735Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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