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GPCR

NameMelatonin receptor type 1B
SpeciesHomo sapiens (Human)
GeneMTNR1B
SynonymMT2 receptor
mel1b receptor
Mel-1B-R
DiseaseEpilepsy
Length362
Amino acid sequenceMSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYKRILLALWNPRHCIQDASKGSHAEGLQSPAPPIIGVQHQADAL
UniProtP49286
Protein Data BankN/A
GPCR-HGmod modelP49286
3D structure modelThis predicted structure model is from GPCR-EXP P49286.
BioLiPN/A
Therapeutic Target DatabaseT48268
ChEMBLCHEMBL1946
IUPHAR288
DrugBankBE0000327

Ligand

NameMelatonin
Molecular formulaC13H16N2O2
IUPAC nameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight232.283
Hydrogen bond acceptor2
Hydrogen bond donor2
XlogP0.8
SynonymsSW196607-4
NCGC00015680-11
UNII-JL5DK93RCL
NCGC00090727-02
{N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide
[ Show all ]
Inchi KeyDRLFMBDRBRZALE-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
PubChem CID896
ChEMBLCHEMBL45
IUPHAR224, 1357
BindingDB9019
DrugBankDB01065

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC500.069 nMPMID26023814ChEMBL
EC500.069 nMPMID26023814BindingDB
EC500.42 nMPMID21420861BindingDB,ChEMBL
EC500.47 nMPMID12061881BindingDB,ChEMBL
EC500.49 nMPMID18778943, PMID12646022, PMID20444610BindingDB,ChEMBL
EC500.82 nMPMID21568291BindingDB,ChEMBL
EC500.8511 nMPMID21473625ChEMBL
ECmax102.0 %PMID21420861ChEMBL
Emax100.0 %PMID12061881ChEMBL
Emax104.0 %PMID12646022, PMID20444610ChEMBL
IA1.0 -PMID15943478ChEMBL
IAr1.0 -PMID15293992, PMID11520198ChEMBL
IC500.3 nMPMID12643943BindingDB
IC500.3 nMPMID12643943ChEMBL
IC500.53 nMPMID21377769BindingDB
IC500.53 nMPMID21377769, PMID18372181BindingDB,ChEMBL
Inhibition100.0 %PMID26367450ChEMBL
Intrinsic activity1.0 -PMID12672242ChEMBL
Intrinsic activity1.01 -PMID18052314ChEMBL
Kd0.15 nMMedChemComm, (2015) 6:7:1340ChEMBL
Kd0.28 - 0.912 nMPMID10696085IUPHAR
Ki0.12 nMPMID9435890BindingDB,ChEMBL
Ki0.15 nMPMID26023814, PMID26367450BindingDB
Ki0.15 nMPMID26023814, PMID26367450ChEMBL
Ki0.158489 - 0.398108 nMPMID12764576, PMID9089668, PMID2991499IUPHAR
Ki0.18 nMPMID9089668PDSP,BindingDB
Ki0.19 nMPMID9618428PDSP,BindingDB
Ki0.195 nMPMID12213063BindingDB,ChEMBL
Ki0.21 nMPMID21473625, PMID21568291BindingDB,ChEMBL
Ki0.23 nMPMID7946354, Bioorg. Med. Chem. Lett., (1997) 7:17:2177BindingDB,ChEMBL
Ki0.23 nMN/ABindingDB
Ki0.2399 nMPMID18052314ChEMBL
Ki0.25 nMPMID10455277PDSP,BindingDB
Ki0.257 nMPMID17149869ChEMBL
Ki0.2818 nMPMID15293992, PMID11520198, PMID15943478ChEMBL
Ki0.29 nMBioorg. Med. Chem. Lett., (1997) 7:18:2409ChEMBL
Ki0.29 nMN/ABindingDB
Ki0.2951 nMPMID12672242ChEMBL
Ki0.3 nMPMID14643330, PMID14980664, PMID15203165BindingDB
Ki0.3 nMPMID14643330, PMID14980664, PMID17481904, PMID15203165BindingDB,ChEMBL
Ki0.31 nMPMID11960497, PMID12061881BindingDB,ChEMBL
Ki0.31 nMPMID11960497BindingDB
Ki0.32 nMPMID15013015ChEMBL
Ki0.32 nMPMID15013015BindingDB
Ki0.33 nMPMID9618903, PMID9840420, PMID10737738PDSP,BindingDB,ChEMBL
Ki0.3388 nMPMID17459711, PMID21775151ChEMBL
Ki0.339 nMPMID21775151BindingDB
Ki0.34 nMPMID21764185, PMID26785296, PMID21420861BindingDB,ChEMBL
Ki0.34 nMPMID26785296BindingDB
Ki0.35 nMPMID16759094, PMID21392858BindingDB,ChEMBL
Ki0.3548 nMPMID17346859ChEMBL
Ki0.38 nMPMID9618428BindingDB
Ki0.41 nMPMID18778943, PMID12646022, PMID25232966BindingDB,ChEMBL
Ki0.41 nMPMID25232966BindingDB
Ki0.41 nMPMID18778943PDSP
Ki0.429 nMPMID23228808BindingDB
Ki0.429 nMPMID20227878, PMID23228808BindingDB,ChEMBL
Ki0.48 nMPMID9618903PDSP,BindingDB
Ki0.5 nMPMID23265885ChEMBL
Ki0.5 nMPMID23265885BindingDB
Ki0.52 nMPMID26820449BindingDB
Ki0.52 nMPMID26820449ChEMBL
Ki0.53 nMPMID11063602BindingDB,ChEMBL
Ki0.6166 nMPMID20674373ChEMBL
Ki0.617 nMPMID20674373BindingDB
Ki0.7 nMPMID15713384, PMID15380218BindingDB,ChEMBL
Ki0.741 nMPMID18657980BindingDB,ChEMBL
Ki0.955 nMMedChemComm, (2011) 2:10:991, MedChemComm, (2015) 6:7:1340, PMID19473848, PMID19193160ChEMBL
Ki1.11 nMPMID7568007PDSP,BindingDB
pRA20.0 -PMID12672242ChEMBL

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