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

NameCHEMBL1782985
Molecular formulaC22H29Cl2N3O3
IUPAC namemethyl 9-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-7,9-diazabicyclo[4.2.2]decane-7-carboxylate
Molecular weight454.392
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP3.8
SynonymsBDBM50346472
rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-Dichlorophenyl)acetyl]-2-(pyrrolidin-1-yl)-7,9-diaza-bicyclo[4.2.2]decane-7-carboxylate
rel-(1RS,2SR,6SR)-methyl9-[2-(3,4-Dichlorophenyl)acetyl]-2-(pyrrolidin-1-yl)-7,9-diaza-bicyclo[4.2.2]decane-7-carboxylate
Inchi KeyAXYUYAKZZNNKDG-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
PubChem CID54585192
ChEMBLCHEMBL1782985
IUPHARN/A
BindingDB50346472
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki65.0 nMPMID21481987BindingDB,ChEMBL
Ki333.0 nMPMID21481987BindingDB,ChEMBL

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