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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

NameCHEMBL56835
Molecular formulaC31H35Cl2N3O2
IUPAC nameN-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
Molecular weight552.54
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP5.9
SynonymsSCHEMBL676170
FT-0708548
BDBM50071112
N-[4-(4-acetamido-4-phenyl-1-piperidyl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-benzamide
159125-41-4
[ Show all ]
Inchi KeyPGKXDIMONUAMFR-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
PubChem CID9850582
ChEMBLCHEMBL56835
IUPHARN/A
BindingDB50071112
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC508.9 nMPMID12798336BindingDB,ChEMBL
Ki0.23 nMPMID9190866PDSP,BindingDB
Ki0.4 nMPMID12206858PDSP,BindingDB
Ki0.44 nMPMID8627566PDSP,BindingDB
Ki0.6 nMPMID9873462BindingDB
Ki0.6 nMPMID9873462ChEMBL
Ki1.75 nMPMID9873462ChEMBL
Ki1.8 nMPMID9873462BindingDB

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