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

NameCHEMBL1940362
Molecular formulaC30H38N4O3S
IUPAC name[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-methoxypyridin-2-yl)piperazin-1-yl]methanone
Molecular weight534.719
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.3
SynonymsBDBM50362442
Inchi KeyGWANAUJTYJQSLE-MPQQFYCHSA-N
Inchi IDInChI=1S/C30H38N4O3S/c1-21(22-4-7-25(36-2)8-5-22)32-24-6-10-27(28(18-24)23-12-17-38-20-23)30(35)34-15-13-33(14-16-34)29-11-9-26(37-3)19-31-29/h4-5,7-9,11-12,17,19-21,24,27-28,32H,6,10,13-16,18H2,1-3H3/t21-,24-,27+,28-/m1/s1
PubChem CID57391211
ChEMBLCHEMBL1940362
IUPHARN/A
BindingDB50362442
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
106720Neuropeptides B/W receptor type 1P49681Npbwr1Mus musculus (Mouse)329

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