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

NameBDBM233049
Molecular formulaC18H25ClN4
IUPAC name2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
Molecular weight332.876
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP3.3
Synonyms2-[2-(6-Chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]decahydropyrido[1,2-a][1,4]diazepine (11)
Inchi KeyAWQHCBYVKMKDBQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H25ClN4/c19-17-6-5-15-7-11-23(18(15)20-17)13-12-21-8-3-10-22-9-2-1-4-16(22)14-21/h5-7,11,16H,1-4,8-10,12-14H2
PubChem CID46239153
ChEMBLN/A
IUPHARN/A
BindingDB233049
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
5577345-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
5577355-hydroxytryptamine receptor 7P34969HTR7Homo sapiens (Human)479

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