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

NameCID 10415322
Molecular formulaC29H40N4O5S
IUPAC name3-[1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxoimidazolidin-4-yl]propanamide
Molecular weight556.722
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP2.9
SynonymsN/A
Inchi KeyCIAAPGAYGUUMOS-CEBNGQAMSA-N
Inchi IDInChI=1S/C29H40N4O5S/c1-27(2)20-10-12-29(27,23(17-20)33-25(35)22(31-26(33)36)7-8-24(30)34)18-39(37,38)32-15-13-28(14-16-32)11-9-19-5-3-4-6-21(19)28/h3-6,20,22-23H,7-18H2,1-2H3,(H2,30,34)(H,31,36)/t20-,22?,23+,29-/m1/s1
PubChem CID10415322
ChEMBLCHEMBL433662
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
42484Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
42485Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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