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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

NameCHEMBL75367
Molecular formulaC32H38Cl2F6N4O4
IUPAC name2-[4-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperazin-1-yl]-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
Molecular weight727.57
Hydrogen bond acceptor13
Hydrogen bond donor1
XlogP6.0
Synonyms1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-{4-[2-((R)-3-hydroxymethyl-pyrrolidin-1-yl)-2-oxo-ethyl]-piperazin-1-yl}-pentan-2-one O-methyl-oxime
BDBM50093104
Inchi KeyAIAQAZVHKNKTDU-MRNBDVKYSA-N
Inchi IDInChI=1S/C32H38Cl2F6N4O4/c1-47-41-29(20-48-19-22-12-24(31(35,36)37)15-25(13-22)32(38,39)40)26(23-2-3-27(33)28(34)14-23)5-6-42-8-10-43(11-9-42)17-30(46)44-7-4-21(16-44)18-45/h2-3,12-15,21,26,45H,4-11,16-20H2,1H3/b41-29+/t21-,26?/m1/s1
PubChem CID10395141
ChEMBLCHEMBL75367
IUPHARN/A
BindingDB50093104
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki24.0 nMPMID11055350BindingDB,ChEMBL

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