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

NameKappa-type opioid receptor
SpeciesCavia porcellus (Guinea pig)
GeneOPRK1
SynonymKOR-1
K-OR-1
DiseaseN/A for non-human GPCRs
Length380
Amino acid sequenceMGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV
UniProtP41144
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3952
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL143800
Molecular formulaC23H25NO3
IUPAC name(8E)-5-(3-hydroxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
Molecular weight363.457
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.6
SynonymsBDBM50029786
5-(3-Hydroxy-phenyl)-8-[1-(4-methoxy-phenyl)-meth-(E)-ylidene]-2-methyl-2-aza-bicyclo[3.3.1]nonan-7-one
Inchi KeyABVYYLMONIBFMA-UDWIEESQSA-N
Inchi IDInChI=1S/C23H25NO3/c1-24-11-10-23(17-4-3-5-18(25)13-17)14-21(24)20(22(26)15-23)12-16-6-8-19(27-2)9-7-16/h3-9,12-13,21,25H,10-11,14-15H2,1-2H3/b20-12+
PubChem CID10713756
ChEMBLCHEMBL143800
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki<500.0 nMPMID7490727ChEMBL

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