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

NameCHEMBL42226
Molecular formulaC27H31Cl3N4O4S
IUPAC nameN-[(3-chlorophenyl)methyl]-2-[(2R,5R)-2-(2,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
Molecular weight613.979
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.8
SynonymsBDBM50142352
2-[(2R,5R)-5-[(3-Chloro-benzylcarbamoyl)-methyl]-2-(2,4-dichloro-phenyl)-4-oxo-thiazolidin-3-yl]-N-(3-morpholin-4-yl-propyl)-acetamide
Inchi KeyBHYCCHRGZDUBFA-YIXXDRMTSA-N
Inchi IDInChI=1S/C27H31Cl3N4O4S/c28-19-4-1-3-18(13-19)16-32-24(35)15-23-26(37)34(27(39-23)21-6-5-20(29)14-22(21)30)17-25(36)31-7-2-8-33-9-11-38-12-10-33/h1,3-6,13-14,23,27H,2,7-12,15-17H2,(H,31,36)(H,32,35)/t23-,27-/m1/s1
PubChem CID44288964
ChEMBLCHEMBL42226
IUPHARN/A
BindingDB50142352
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
24196C-C chemokine receptor type 4P51679CCR4Homo sapiens (Human)360

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