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

NameCHEMBL169318
Molecular formulaC29H33Cl2N5O5
IUPAC name[(5R)-5-(3,4-dichlorophenyl)-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-oxazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
Molecular weight602.513
Hydrogen bond acceptor9
Hydrogen bond donor0
XlogP4.2
Synonyms1-[2-[(5R)-3-(3,4,5-Trimethoxybenzoyl)-5-(3,4-dichlorophenyl)-5alpha-oxazolidinyl]ethyl]-4-(2-pyrimidinyl)piperazine
Inchi KeyGKKVDJJSVNVCKD-LJAQVGFWSA-N
Inchi IDInChI=1S/C29H33Cl2N5O5/c1-38-24-15-20(16-25(39-2)26(24)40-3)27(37)36-18-29(41-19-36,21-5-6-22(30)23(31)17-21)7-10-34-11-13-35(14-12-34)28-32-8-4-9-33-28/h4-6,8-9,15-17H,7,10-14,18-19H2,1-3H3/t29-/m0/s1
PubChem CID44382405
ChEMBLCHEMBL169318
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
98765Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402
98766Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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