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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

NameCHEMBL2304114
Molecular formulaC97H126N18O19S
IUPAC namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1880.24
Hydrogen bond acceptor21
Hydrogen bond donor15
XlogP7.8
SynonymsN/A
Inchi KeyACRLIDVMMDXFLB-CKLROUHHSA-N
Inchi IDInChI=1S/C97H126N18O19S/c1-62(2)53-75(84(118)107-74(46-52-135-4)93(127)131-3)108-87(121)78(56-68-58-104-70-40-21-20-39-69(68)70)111-86(120)77(55-64-31-12-6-13-32-64)110-85(119)76(54-63-29-10-5-11-30-63)109-83(117)71(41-22-24-47-102-95(128)132-59-65-33-14-7-15-34-65)105-88(122)79(57-82(98)116)112-90(124)81-45-28-50-114(81)91(125)72(42-23-25-48-103-96(129)133-60-66-35-16-8-17-36-66)106-89(123)80-44-27-51-115(80)92(126)73(43-26-49-101-94(99)100)113-97(130)134-61-67-37-18-9-19-38-67/h5-21,29-40,58,62,71-81,104H,22-28,41-57,59-61H2,1-4H3,(H2,98,116)(H,102,128)(H,103,129)(H,105,122)(H,106,123)(H,107,118)(H,108,121)(H,109,117)(H,110,119)(H,111,120)(H,112,124)(H,113,130)(H4,99,100,101)/t71-,72-,73-,74-,75-,76+,77-,78+,79-,80-,81-/m0/s1
PubChem CID44271301
ChEMBLCHEMBL2304114
IUPHARN/A
BindingDB50016355
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Activity5.0 dose ratioPMID2433443ChEMBL
Activity9.3 dose ratioPMID2433443ChEMBL
Activity10.8 dose ratioPMID2433443ChEMBL
Activity11.4 dose ratioPMID2433443ChEMBL

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