Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER C-I-TASSER QUARK C-QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH Threapp BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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:

GPCR

NameMu-type opioid receptor
SpeciesCavia porcellus (Guinea pig)
GeneOPRM1
SynonymM-OR-1
MOR-1
DiseaseN/A for non-human GPCRs
Length98
Amino acid sequenceYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKTVNVCNWI
UniProtP97266
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4354
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL93131
Molecular formulaC20H23BrN2O2
IUPAC name(2S)-2-amino-1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
Molecular weight403.32
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP3.4
SynonymsBDBM50218554
(2S)-1-(7-Bromo-1,2,3,4-tetrahydroisoquinoline-2-yl)-2-amino-3-(2,6-dimethyl-4-hydroxyphenyl)-1-propanone
Inchi KeyAODUHUQHBSDMHI-IBGZPJMESA-N
Inchi IDInChI=1S/C20H23BrN2O2/c1-12-7-17(24)8-13(2)18(12)10-19(22)20(25)23-6-5-14-3-4-16(21)9-15(14)11-23/h3-4,7-9,19,24H,5-6,10-11,22H2,1-2H3/t19-/m0/s1
PubChem CID44325588
ChEMBLCHEMBL93131
IUPHARN/A
BindingDB50218554
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki18.0 nMPMID11133082BindingDB
Ki18.2 -PMID11133082ChEMBL

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