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GPCR

NameSubstance-K receptor
SpeciesMesocricetus auratus (Golden hamster)
GeneTACR2
SynonymNeurokinin A receptor
NK-2 receptor
NK-2R
SKR
Tachykinin receptor 2
DiseaseN/A for non-human GPCRs
Length384
Amino acid sequenceMGGRAIVTDTNIFSGLESNTTGVTAFSMPAWQLALWATAYLGLVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPITKATIAGIWLVALALASPQCFYSTITVDQGATKCVVAWPNDNGGKMLLLYHLVVFVLVYFLPLVVMFVAYSVIGLTLWKRAVPRHQAHGANLRHLHAKKKFVKAMVLVVLTFAICWLPYHLYFILGSFQKDIYYRKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTEEDRLELTRTPSLSRRVNRCHTKETLFMTADMTHSEATNGQVGSPQDVEPAAP
UniProtP51144
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2304405
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL333515
Molecular formulaC44H62N8O6
IUPAC name3-[(2R,5S,8R,11S,14R)-14-benzyl-5-(cyclohexylmethyl)-11-(1H-indol-3-ylmethyl)-4-methyl-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight799.03
Hydrogen bond acceptor7
Hydrogen bond donor7
XlogP4.9
SynonymsBDBM50407238
Inchi KeyKVOAGVAUQSOQCX-OKIYNYSVSA-N
Inchi IDInChI=1S/C44H62N8O6/c1-28(2)22-32-27-52(3)38(24-30-14-8-5-9-15-30)44(58)49-35(18-19-39(45)53)42(56)51-37(25-31-26-47-34-17-11-10-16-33(31)34)43(57)50-36(23-29-12-6-4-7-13-29)41(55)46-21-20-40(54)48-32/h4,6-7,10-13,16-17,26,28,30,32,35-38,47H,5,8-9,14-15,18-25,27H2,1-3H3,(H2,45,53)(H,46,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)/t32-,35-,36-,37+,38+/m1/s1
PubChem CID44346707
ChEMBLCHEMBL333515
IUPHARN/A
BindingDB50407238
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
Kd3.8 nMPMID7932590BindingDB
Kd3.802 nMPMID7932590ChEMBL

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