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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

NameGR-159897
Molecular formulaC23H27FN2O2S
IUPAC name5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole
Molecular weight414.539
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.4
Synonyms(R)-5-fluoro-3-(2-(4-methoxy-4-(phenylsulfinylmethyl)piperidin-1-yl)ethyl)-1H-indole
AKOS024456505
GR-159,897
ZINC7999073
5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole
[ Show all ]
Inchi KeyBANYJBHWTOJQDU-GDLZYMKVSA-N
Inchi IDInChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m1/s1
PubChem CID9953599
ChEMBLCHEMBL2110370
IUPHAR2115
BindingDB50212987
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kd0.316228 - 15.8489 nMPMID7682062, PMID7562907, PMID7713168IUPHAR
Ki0.3162 nMBioorg. Med. Chem. Lett., (1994) 4:16:1951ChEMBL
Ki0.316228 nMN/ABindingDB

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