Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

GPCR

NameMu-type opioid receptor
SpeciesHomo sapiens (Human)
GeneOPRM1
SynonymhMOP
M-OR-1
MOP
opioid receptor, mu 1
opioid receptor
[ Show all ]
DiseaseDiarrhea
Inflammatory disease
Pain
Major depressive disorder
Migraine
[ Show all ]
Length400
Amino acid sequenceMDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP
UniProtP35372
Protein Data BankN/A
GPCR-HGmod modelP35372
3D structure modelThis predicted structure model is from GPCR-EXP P35372.
BioLiPN/A
Therapeutic Target DatabaseT47768
ChEMBLCHEMBL233
IUPHAR319
DrugBankBE0000770

Ligand

NameCHEMBL3597077
Molecular formulaC84H139N21O24
IUPAC name(2S)-N-[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]butanediamide
Molecular weight1827.16
Hydrogen bond acceptor28
Hydrogen bond donor25
XlogP-4.1
SynonymsBDBM50108974
Inchi KeyAGZIMMOFVHXDJW-MMCCDKILSA-N
Inchi IDInChI=1S/C84H139N21O24/c1-44(2)33-56(70(90)115)99-79(124)60(43-128-82-69(114)68(113)67(112)62(42-106)129-82)102-75(120)54(24-16-19-31-86)98-77(122)57(34-45(3)4)100-72(117)48(8)95-74(119)53(23-15-18-30-85)97-76(121)55(25-17-20-32-87)103-83(127)84(9,10)104-80(125)58(35-46(5)6)101-78(123)59(38-63(89)108)96-65(110)40-91-64(109)39-92-81(126)61(37-49-21-13-12-14-22-49)105(11)66(111)41-93-71(116)47(7)94-73(118)52(88)36-50-26-28-51(107)29-27-50/h12-14,21-22,26-29,44-48,52-62,67-69,82,106-107,112-114H,15-20,23-25,30-43,85-88H2,1-11H3,(H2,89,108)(H2,90,115)(H,91,109)(H,92,126)(H,93,116)(H,94,118)(H,95,119)(H,96,110)(H,97,121)(H,98,122)(H,99,124)(H,100,117)(H,101,123)(H,102,120)(H,103,127)(H,104,125)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,67-,68+,69-,82-/m1/s1
PubChem CID122183212
ChEMBLCHEMBL3597077
IUPHARN/A
BindingDB50108974
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki21.0 nMPMID26125201BindingDB,ChEMBL

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