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GPCR

NameSubstance-K receptor
SpeciesHomo sapiens (Human)
GeneTACR2
SynonymNK2 receptor
Neurokinin A receptor
Tachykinin receptor 2
TAC2R
Substance K receptor
[ Show all ]
DiseaseUrinary incontinence
Pain
Unspecified
Irritable bowel syndrome with diarrhoea
Irritable bowel syndrome
[ Show all ]
Length398
Amino acid sequenceMGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
UniProtP21452
Protein Data BankN/A
GPCR-HGmod modelP21452
3D structure modelThis predicted structure model is from GPCR-EXP P21452.
BioLiPN/A
Therapeutic Target DatabaseT52790
ChEMBLCHEMBL2327
IUPHAR361
DrugBankBE0002222

Ligand

NameCHEMBL3736313
Molecular formulaC40H56N8O11S
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight856.993
Hydrogen bond acceptor13
Hydrogen bond donor9
XlogP-2.0
SynonymsNCGC00167286-01
Inchi KeyAROLDLHQISJYPT-HPMAGDRPSA-N
Inchi IDInChI=1S/C40H56N8O11S/c1-23(2)17-28(37(56)45-27(35(42)54)15-16-60-4)44-32(49)22-43-39(58)31(19-25-13-9-6-10-14-25)48(3)40(59)30(18-24-11-7-5-8-12-24)47-38(57)29(21-34(52)53)46-36(55)26(41)20-33(50)51/h5-14,23,26-31H,15-22,41H2,1-4H3,(H2,42,54)(H,43,58)(H,44,49)(H,45,56)(H,46,55)(H,47,57)(H,50,51)(H,52,53)/t26-,27-,28-,29-,30-,31-/m0/s1
PubChem CID10350626
ChEMBLCHEMBL3736313
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMMedChemComm, (2015) 6:3:469ChEMBL

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