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GPCR

NameNeurotensin receptor type 1
SpeciesHomo sapiens (Human)
GeneNTSR1
SynonymNTSR1
NTS1 receptor
NTRH
NTR1
NTR
[ Show all ]
DiseaseAcute or chronic pain
Alcohol use disorders
Pain
Inflammatory bowel disease
Neurological disease
Length418
Amino acid sequenceMRLNSSAPGTPGTPAADPFQRAQAGLEEALLAPGFGNASGNASERVLAAPSSELDVNTDIYSKVLVTAVYLALFVVGTVGNTVTAFTLARKKSLQSLQSTVHYHLGSLALSDLLTLLLAMPVELYNFIWVHHPWAFGDAGCRGYYFLRDACTYATALNVASLSVERYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAVPMLFTMGEQNRSADGQHAGGLVCTPTIHTATVKVVIQVNTFMSFIFPMVVISVLNTIIANKLTVMVRQAAEQGQVCTVGGEHSTFSMAIEPGRVQALRHGVRVLRAVVIAFVVCWLPYHVRRLMFCYISDEQWTPFLYDFYHYFYMVTNALFYVSSTINPILYNLVSANFRHIFLATLACLCPVWRRRRKRPAFSRKADSVSSNHTLSSNATRETLY
UniProtP30989
Protein Data BankN/A
GPCR-HGmod modelP30989
3D structure modelThis predicted structure model is from GPCR-EXP P30989.
BioLiPN/A
Therapeutic Target DatabaseT02728
ChEMBLCHEMBL4123
IUPHAR309
DrugBankN/A

Ligand

NameAC-42
Molecular formulaC20H31NO
IUPAC name4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
Molecular weight301.474
Hydrogen bond acceptor2
Hydrogen bond donor0
XlogP5.2
Synonyms4-n-Butyl-1-[4-(2-methylphenyl)-4-oxo-1-butyl]piperidine
CHEMBL1242950
ZINC2022527
AC42
gamma-(4-Butylpiperidino)-2'-methylbutyrophenone
[ Show all ]
Inchi KeyANTKBACNWQHQJE-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3
PubChem CID9948320
ChEMBLCHEMBL1242950
IUPHAR289
BindingDB50326219
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki>1000.0 nMPMID20684563BindingDB
Ki1000.0 nMPMID20684563ChEMBL

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