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

NameCHEMBL563068
Molecular formulaC24H24ClN5O3S
IUPAC name2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-3-yl]sulfinyl-N,N-dimethylacetamide
Molecular weight497.998
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.3
Synonyms2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridine-3-sulfinyl}-N,N-dimethyl-acetamide
BDBM50293887
SCHEMBL13145222
Inchi KeyAKQIOWLUWYTOHI-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H24ClN5O3S/c1-15-10-17(20-8-9-27-30(20)4)16-6-5-7-21(24(16)28-15)33-13-18-19(25)11-26-12-22(18)34(32)14-23(31)29(2)3/h5-12H,13-14H2,1-4H3
PubChem CID44190754
ChEMBLCHEMBL563068
IUPHARN/A
BindingDB50293887
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
7792B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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