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

NameCHEMBL1777880
Molecular formulaC23H34N4O4S
IUPAC name2-(1-methylsulfonyl-3-oxopiperazin-2-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
Molecular weight462.609
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP0.9
Synonyms2-(1-(methylsulfonyl)-3-oxopiperazin-2-yl)-N-((R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
BDBM50344088
Inchi KeyBVXUWROVWQGLOC-VQCQRNETSA-N
Inchi IDInChI=1S/C23H34N4O4S/c1-32(30,31)27-13-10-24-23(29)21(27)15-22(28)25-20-7-5-6-18-14-17(8-9-19(18)20)16-26-11-3-2-4-12-26/h8-9,14,20-21H,2-7,10-13,15-16H2,1H3,(H,24,29)(H,25,28)/t20-,21?/m1/s1
PubChem CID54583583
ChEMBLCHEMBL1777880
IUPHARN/A
BindingDB50344088
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
34186B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353

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