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 DMFold 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

NameKappa-type opioid receptor
SpeciesMus musculus (Mouse)
GeneOprk1
SynonymMSL-1
KOR-1
KOPr
KOP
Kappa receptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length380
Amino acid sequenceMESPIQIFRGDPGPTCSPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLESAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV
UniProtP33534
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4329
IUPHAR318
DrugBankN/A

Ligand

NameCHEMBL106726
Molecular formulaC19H30N2O
IUPAC nameN-ethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]-2-phenylacetamide
Molecular weight302.462
Hydrogen bond acceptor2
Hydrogen bond donor0
XlogP3.6
SynonymsBDBM50007337
N-Ethyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenyl-acetamide
2-(Phenyl)-N-ethyl-N-[(S)-2-methyl-1-(1-pyrrolidinylmethyl)propyl]acetamide
Inchi KeyBSCWNOXVNYDFLY-GOSISDBHSA-N
Inchi IDInChI=1S/C19H30N2O/c1-4-21(19(22)14-17-10-6-5-7-11-17)18(16(2)3)15-20-12-8-9-13-20/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/t18-/m1/s1
PubChem CID44336944
ChEMBLCHEMBL106726
IUPHARN/A
BindingDB50007337
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ke16.0 nMPMID1659636ChEMBL
Potency ratio0.07 -PMID1659636ChEMBL

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