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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

NameCHEMBL74127
Molecular formulaC31H34Cl2N4O2
IUPAC nameN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)azepan-1-yl]butyl]-N-methylbenzamide
Molecular weight565.539
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP6.2
SynonymsN-[2-(3,4-Dichlorophenyl)-4-[4-(2-oxo-2,3-dihydro-1H-benzimidazole-1-yl)hexahydro-1H-azepine-1-yl]butyl]-N-methylbenzamide
N-{2-(3,4-Dichloro-phenyl)-4-[4-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-azepan-1-yl]-butyl}-N-methyl-benzamide
BDBM50129524
Inchi KeyBCMOURGLNMDTBL-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H34Cl2N4O2/c1-35(30(38)22-8-3-2-4-9-22)21-24(23-13-14-26(32)27(33)20-23)15-18-36-17-7-10-25(16-19-36)37-29-12-6-5-11-28(29)34-31(37)39/h2-6,8-9,11-14,20,24-25H,7,10,15-19,21H2,1H3,(H,34,39)
PubChem CID44310139
ChEMBLCHEMBL74127
IUPHARN/A
BindingDB50129524
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
IC508.4 nMPMID12798336BindingDB,ChEMBL

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