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

NameCHEMBL413258
Molecular formulaC31H31N3O6
IUPAC name(E)-N-[(4aS,7aR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-7-oxo-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-nitrophenyl)prop-2-enamide
Molecular weight541.604
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.0
SynonymsBDBM50033650
Inchi KeyAKKJUDSRXGKWBT-BLGOHELNSA-N
Inchi IDInChI=1S/C31H31N3O6/c1-29-25(35)13-14-31(32-26(36)12-7-19-5-9-22(10-6-19)34(37)38)24-17-21-8-11-23(39-2)28(40-29)27(21)30(29,31)15-16-33(24)18-20-3-4-20/h5-14,20,24H,3-4,15-18H2,1-2H3,(H,32,36)/b12-7+/t24?,29-,30?,31+/m0/s1
PubChem CID44337243
ChEMBLCHEMBL413258
IUPHARN/A
BindingDB50033650
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
7626Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
7627Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
7628Mu-type opioid receptorP79350OPRM1Bos taurus (Bovine)401

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