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:

GPCR

NameMu-type opioid receptor
SpeciesBos taurus (Bovine)
GeneOPRM1
SynonymM-OR-1
MOR-1
DiseaseN/A for non-human GPCRs
Length401
Amino acid sequenceMDSGAVPTNASNCTDPFTHPSSCSPAPSPSSWVNFSHLEGNLSDPCGPNRTELGGSDRLCPSAGSPSMITAIIIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDLRTPRNAKIINICNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPILIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETTPLP
UniProtP79350
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3041
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL297605
Molecular formulaC40H46N4O8S2
IUPAC nameN-[(4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-2-[[2-[[(4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]amino]-2-oxoethyl]disulfanyl]acetamide
Molecular weight774.948
Hydrogen bond acceptor12
Hydrogen bond donor4
XlogP2.5
SynonymsBDBM50284914
MET-TAMO and N-CPM-MET-TAMO analogue
Inchi KeySHVLHVKHJFEEHO-LIKQZKCKSA-N
Inchi IDInChI=1S/C40H46N4O8S2/c1-35-27(47)9-11-39(25-17-21-5-7-23(45)33(51-35)31(21)37(35,39)13-15-43(25)3)41-29(49)19-53-54-20-30(50)42-40-12-10-28(48)36(2)38(40)14-16-44(4)26(40)18-22-6-8-24(46)34(52-36)32(22)38/h5-8,25-26,45-46H,9-20H2,1-4H3,(H,41,49)(H,42,50)/t25?,26?,35-,36-,37-,38-,39+,40+/m0/s1
PubChem CID44292200
ChEMBLCHEMBL297605
IUPHARN/A
BindingDB50284914
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Control48.0 %Bioorg. Med. Chem. Lett., (1995) 5:15:1695ChEMBL
Control70.0 %Bioorg. Med. Chem. Lett., (1995) 5:15:1695ChEMBL
IC502.9 nM, Bioorg. Med. Chem. Lett., (1995) 5:15:1695BindingDB,ChEMBL

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