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

NameCHEMBL1222596
Molecular formulaC28H32N8O
IUPAC name1-[(1-benzyltetrazol-5-yl)-(4-pyrimidin-2-yloxyphenyl)methyl]-4-cyclobutyl-1,4-diazepane
Molecular weight496.619
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP4.0
SynonymsBDBM50325097
SCHEMBL4202088
1-((1-benzyl-1H-tetrazol-5-yl)(4-(pyrimidin-2-yloxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
Inchi KeyACYKVZCVPYZMEC-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H32N8O/c1-2-7-22(8-3-1)21-36-27(31-32-33-36)26(35-18-6-17-34(19-20-35)24-9-4-10-24)23-11-13-25(14-12-23)37-28-29-15-5-16-30-28/h1-3,5,7-8,11-16,24,26H,4,6,9-10,17-21H2
PubChem CID44158482
ChEMBLCHEMBL1222596
IUPHARN/A
BindingDB50325097
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
2031Histamine H3 receptorQ9Y5N1HRH3Homo sapiens (Human)445

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