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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

NameCHEMBL435717
Molecular formulaC53H59N9O6
IUPAC name(2S)-N-[(1R)-1-[5-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,3-oxazol-2-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
Molecular weight918.112
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP6.4
SynonymsBDBM50403170
Inchi KeyCTROPGQRZRACJN-DEOBGGBKSA-N
Inchi IDInChI=1S/C53H59N9O6/c1-32(2)24-44(51(66)59-43(48(54)63)26-34-16-7-4-8-17-34)61-52(67)45(27-35-29-56-40-20-11-9-18-37(35)40)60-49(64)39(25-33-14-5-3-6-15-33)47-31-58-53(68-47)46(62-50(65)42-22-13-23-55-42)28-36-30-57-41-21-12-10-19-38(36)41/h3-12,14-21,29-32,39,42-46,55-57H,13,22-28H2,1-2H3,(H2,54,63)(H,59,66)(H,60,64)(H,61,67)(H,62,65)/t39-,42+,43+,44+,45-,46-/m1/s1
PubChem CID44383616
ChEMBLCHEMBL435717
IUPHARN/A
BindingDB50403170
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.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Kd501.19 nM, Bioorg. Med. Chem. Lett., (1993) 3:5:915BindingDB,ChEMBL

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