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 DMFold 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

NameCHEMBL169132
Molecular formulaC33H36F2N2O6S
IUPAC name[(5R)-5-(3,4-difluorophenyl)-5-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
Molecular weight626.716
Hydrogen bond acceptor10
Hydrogen bond donor0
XlogP3.7
SynonymsBDBM50217512
1'-[2-[(5R)-3-(3,4,5-Trimethoxybenzoyl)-5-(3,4-difluorophenyl)-5alpha-oxazolidinyl]ethyl]spiro[benzo[c]thiophene-1(3H),4'-piperidine]2-oxide
Inchi KeyIFGSPDNNHKRTOO-UJBMNDQASA-N
Inchi IDInChI=1S/C33H36F2N2O6S/c1-40-28-16-23(17-29(41-2)30(28)42-3)31(38)37-20-32(43-21-37,24-8-9-26(34)27(35)18-24)10-13-36-14-11-33(12-15-36)25-7-5-4-6-22(25)19-44(33)39/h4-9,16-18H,10-15,19-21H2,1-3H3/t32-,44?/m0/s1
PubChem CID44382713
ChEMBLCHEMBL169132
IUPHARN/A
BindingDB50217512
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
131846Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402
131847Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218