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

NameCHEMBL1935105
Molecular formulaC20H26F3N3O2
IUPAC name6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
Molecular weight397.442
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP3.5
SynonymsBDBM50360894
SCHEMBL1375720
Inchi KeyAUEHJIRPPASYIB-OAHLLOKOSA-N
Inchi IDInChI=1S/C20H26F3N3O2/c1-15-4-2-11-25(15)12-3-13-28-17-7-5-16(6-8-17)18-9-10-19(27)26(24-18)14-20(21,22)23/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1
PubChem CID57399327
ChEMBLCHEMBL1935105
IUPHARN/A
BindingDB50360894
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
14557Histamine H3 receptorQ9Y5N1HRH3Homo sapiens (Human)445
14558Histamine H3 receptorQ9QYN8Hrh3Rattus norvegicus (Rat)445

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