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GPCR

NameSubstance-K receptor
SpeciesOryctolagus cuniculus (Rabbit)
GeneTACR2
SynonymNeurokinin A receptor
NK-2 receptor
NK-2R
SKR
Tachykinin receptor 2
DiseaseN/A for non-human GPCRs
Length384
Amino acid sequenceMGACDIVTEANISSDIDSNATGVTAFSMPGWQLALWATAYLALVLVAVVGNATVIWIILAHRRMRTVTNYFIVNLALADLCMATFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSGPGTKAVIAGIWLVALALAFPQCFYSTITMDQGATKCVVAWPEDSGGKMLLLYHLTVIALIYFLPLVVMFVAYSVIGFKLWRRTVPGHQTHGANLRHLRAKKKFVKTMVLVVVTFAVCWLPYHLYFLLGHFQDDIYCRKFIQQVYLVLFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTEEDKLELTHTPSLSVRVNRCHTKETLFLVGDVAPSEAANGQAGGPQDGGAYDF
UniProtP79218
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3433
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL332820
Molecular formulaC40H57N9O6
IUPAC name3-[(2R,5S,8R,11S,14R)-5-(4-aminobutyl)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight759.953
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP1.5
SynonymsBDBM50407247
Inchi KeyCNHFUCVVNJHVGI-XRSWUUPYSA-N
Inchi IDInChI=1S/C40H57N9O6/c1-25(2)20-28-24-45-31(14-8-9-18-41)38(53)47-32(15-16-35(42)50)39(54)49-34(22-27-23-44-30-13-7-6-12-29(27)30)40(55)48-33(21-26-10-4-3-5-11-26)37(52)43-19-17-36(51)46-28/h3-7,10-13,23,25,28,31-34,44-45H,8-9,14-22,24,41H2,1-2H3,(H2,42,50)(H,43,52)(H,46,51)(H,47,53)(H,48,55)(H,49,54)/t28-,31+,32-,33-,34+/m1/s1
PubChem CID44346486
ChEMBLCHEMBL332820
IUPHARN/A
BindingDB50407247
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
k'6.8 -PMID7932590ChEMBL
pD25.96 -PMID7932590ChEMBL

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