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GPCR

NameSubstance-P receptor
SpeciesHomo sapiens (Human)
GeneTACR1
SynonymNK-1R
TAC1R
Substance P receptor
Tachykinin receptor 1
NK-1 receptor
[ Show all ]
DiseaseNausea; Vomiting
Overactive bladder disorder
Pain
Respiratory tract inflammation
Schizophrenia
[ Show all ]
Length407
Amino acid sequenceMDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
UniProtP25103
Protein Data Bank6e59, 6hlo, 2ks9, 6hll, 2ksb, 2ksa, 6hlp
GPCR-HGmod modelP25103
3D structure modelThis structure is from PDB ID 6e59.
BioLiPBL0434896, BL0437913, BL0101801, BL0101803, BL0101802, BL0437915, BL0437914
Therapeutic Target DatabaseT47094
ChEMBLCHEMBL249
IUPHAR360
DrugBankBE0000384

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
Change in amplitude response-54.0 %PMID2433443ChEMBL
Change in amplitude response-44.0 %PMID2433443ChEMBL
Change in amplitude response0.0 %PMID2433443ChEMBL
Change in amplitude response17.0 %PMID2433443ChEMBL

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