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

NameCHEMBL444799
Molecular formulaC21H17F2N3O3S
IUPAC name3-[4-[5-[3-cyano-4-(2,2-difluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
Molecular weight429.442
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP4.4
SynonymsSCHEMBL14018896
3-(4-(5-(3-cyano-4-(2,2-difluoroethoxy)phenyl)-1,3,4-thiadiazol-2-yl)-3-methylphenyl)propanoic acid
BDBM50186385
Inchi KeyADFZDDOZOYZYOJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H17F2N3O3S/c1-12-8-13(3-7-19(27)28)2-5-16(12)21-26-25-20(30-21)14-4-6-17(15(9-14)10-24)29-11-18(22)23/h2,4-6,8-9,18H,3,7,11H2,1H3,(H,27,28)
PubChem CID44412993
ChEMBLCHEMBL444799
IUPHARN/A
BindingDB50186385
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
2246Sphingosine 1-phosphate receptor 1P21453S1PR1Homo sapiens (Human)382

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