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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

NameCHEMBL41068
Molecular formulaC35H42Cl2F6N4O5
IUPAC nameethyl 1-[2-[4-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperazin-1-yl]acetyl]piperidine-4-carboxylate
Molecular weight783.634
Hydrogen bond acceptor14
Hydrogen bond donor0
XlogP7.0
Synonyms1-[2-(4-{5-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-4-[(Z)-methoxyimino]-pentyl}-piperazin-1-yl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
BDBM50093123
Inchi KeyARGUIKFIPCGABR-HOGWAELTSA-N
Inchi IDInChI=1S/C35H42Cl2F6N4O5/c1-3-52-33(49)24-6-10-47(11-7-24)32(48)20-46-14-12-45(13-15-46)9-8-28(25-4-5-29(36)30(37)18-25)31(44-50-2)22-51-21-23-16-26(34(38,39)40)19-27(17-23)35(41,42)43/h4-5,16-19,24,28H,3,6-15,20-22H2,1-2H3/b44-31+
PubChem CID44314577
ChEMBLCHEMBL41068
IUPHARN/A
BindingDB50093123
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
Ki409.0 nMPMID11055350BindingDB,ChEMBL

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