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GPCR

NameSubstance-P receptor
SpeciesHomo sapiens (Human)
GeneTACR1
SynonymNK-1 receptor
Tachykinin receptor 1
TAC1R
SPR
Substance P receptor
[ Show all ]
DiseaseCough
Depression
Depression; Anxiety
Diabetes
Eczema
[ Show all ]
Length407
Amino acid sequenceMDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
UniProtP25103
Protein Data Bank2ksa, 6e59, 6hlo, 2ks9, 6hlp, 6hll, 2ksb
GPCR-HGmod modelP25103
3D structure modelThis structure is from PDB ID 2ksa.
BioLiPBL0101802, BL0437915, BL0437914, BL0437913, BL0434896, BL0101803, BL0101801
Therapeutic Target DatabaseT47094
ChEMBLCHEMBL249
IUPHAR360
DrugBankBE0000384

Ligand

NameSubstance P
Molecular formulaC63H98N18O13S
IUPAC name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1347.65
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP-2.3
Synonyms12769-48-1
ADNPLDHMAVUMIW-CUZNLEPHSA-N
BDBM50001450
H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-D-Phe-Gly-Leu-Met-NH2
P substance
[ Show all ]
Inchi KeyADNPLDHMAVUMIW-CUZNLEPHSA-N
Inchi IDInChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID36511
ChEMBLCHEMBL235363
IUPHAR2098
BindingDB50001450
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.

Experimental Data

ParameterValueReferenceDatabase source
Binding100.0 %PMID14998319ChEMBL
Desensitisation100.0 %PMID10794691ChEMBL
EC500.05754 nMPMID19473027ChEMBL
EC500.057544 nMPMID19473027BindingDB
EC500.6 nMPMID22574973, PMID10794691BindingDB,ChEMBL
EC501.0 nMPMID10794691BindingDB,ChEMBL
Emax122.0 %PMID19473027ChEMBL
IC500.12 nMPMID14998319BindingDB,ChEMBL
IC500.24 nMN/ABindingDB
IC500.24 nMBioorg. Med. Chem. Lett., (1997) 7:22:2819ChEMBL
IC500.26 nMBioorg. Med. Chem. Lett., (1996) 6:2:165ChEMBL
IC500.26 nMN/ABindingDB
IC500.61 nMPMID9871670BindingDB
IC500.61 nMPMID9871670ChEMBL
IC500.9 nMPMID11052787BindingDB,ChEMBL
IC501.1 nMPMID11052787BindingDB,ChEMBL
IC501.4 nMPMID11052787BindingDB,ChEMBL
IC501.5 nMPMID21421318, PMID18554914BindingDB,ChEMBL
IC501.7 nMPMID11052787BindingDB,ChEMBL
Ki0.044 nMPMID12438541BindingDB
Ki0.0501187 - 3.16228 nMPMID11786503, PMID15265501IUPHAR
Ki0.2 nMPMID8627566BindingDB
Ki0.31 nMPMID12438541BindingDB
Ki0.33 nMPMID12438541BindingDB
Ki1.6 nMPMID9871768BindingDB,ChEMBL
Ki2.8 nMPMID9190866BindingDB

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