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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

NameCHEMBL3979668
Molecular formulaC38H63BrN8O7
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight823.875
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP-1.0
SynonymsBDBM50206701
Inchi KeyCHRZGECAOQTECQ-VDXNIVNJSA-N
Inchi IDInChI=1S/C38H63BrN8O7/c1-5-24(4)32(36(51)45-30(38(53)54)21-23(2)3)46-34(49)29(22-25-14-16-26(39)17-15-25)44-35(50)31-13-10-20-47(31)37(52)28(12-7-9-19-41)43-33(48)27(42)11-6-8-18-40/h14-17,23-24,27-32H,5-13,18-22,40-42H2,1-4H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t24-,27-,28-,29-,30-,31-,32-/m0/s1
PubChem CID134152554
ChEMBLCHEMBL3979668
IUPHARN/A
BindingDB50206701
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki93.0 nMPMID27842797BindingDB,ChEMBL

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