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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

NameCHEMBL310703
Molecular formulaC31H36Cl2F6N4O3
IUPAC name2-[4-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
Molecular weight697.544
Hydrogen bond acceptor12
Hydrogen bond donor0
XlogP6.8
SynonymsBDBM50093120
1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-piperazin-1-yl]-pentan-2-one O-methyl-oxime
Inchi KeyBIAFEJMLZNVRCH-JFXHSDHMSA-N
Inchi IDInChI=1S/C31H36Cl2F6N4O3/c1-45-40-28(20-46-19-21-14-23(30(34,35)36)17-24(15-21)31(37,38)39)25(22-4-5-26(32)27(33)16-22)6-9-41-10-12-42(13-11-41)18-29(44)43-7-2-3-8-43/h4-5,14-17,25H,2-3,6-13,18-20H2,1H3/b40-28+
PubChem CID10394952
ChEMBLCHEMBL310703
IUPHARN/A
BindingDB50093120
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
Ki21.0 nMPMID11055350BindingDB,ChEMBL

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