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GPCR

NameSubstance-P receptor
SpeciesCavia porcellus (Guinea pig)
GeneTACR1
SynonymNK-1 receptor
NK-1R
SPR
Tachykinin receptor 1
DiseaseN/A for non-human GPCRs
Length407
Amino acid sequenceMDNVLPVDSDLFPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPSHPDKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAADYEGLEMKSTRYFQTQGSVYKVSRLETTISTVVGAHEEDPEEGPKATPSSLDLTSNGSSRSNSKTVTESSSFYSNMLS
UniProtP30547
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3942
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL94726
Molecular formulaC43H45FN4O7
IUPAC name[1-[2-[3-(1,3-benzodioxol-5-yl)-1-(2,3,4-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
Molecular weight748.852
Hydrogen bond acceptor10
Hydrogen bond donor0
XlogP6.8
SynonymsBDBM50290738
SCHEMBL7956642
[3-Benzo[1,3]dioxol-5-yl-3-(2-{4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-pyrrolidin-1-yl]-(2,3,4-trimethoxy-phenyl)-methanone
Inchi KeyCTPOZVITFCJCLL-UHFFFAOYSA-N
Inchi IDInChI=1S/C43H45FN4O7/c1-51-36-15-13-32(39(52-2)40(36)53-3)42(50)47-23-19-43(26-47,30-10-14-35-37(24-30)55-27-54-35)18-22-46-20-16-29(17-21-46)38(49)41-45-33-6-4-5-7-34(33)48(41)25-28-8-11-31(44)12-9-28/h4-15,24,29H,16-23,25-27H2,1-3H3
PubChem CID10190638
ChEMBLCHEMBL94726
IUPHARN/A
BindingDB50290738
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
IC506.4 nMN/ABindingDB
IC506.43 nMBioorg. Med. Chem. Lett., (1997) 7:22:2825ChEMBL

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