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GPCR

NameSubstance-P receptor
SpeciesRattus norvegicus (Rat)
GeneTacr1
SynonymNK-1R
NK1R
SPR
NK1 receptor
neurokinin receptor 1
[ Show all ]
DiseaseN/A for non-human GPCRs
Length407
Amino acid sequenceMDNVLPMDSDLFPNISTNTSESNQFVQPTWQIVLWAAAYTVIVVTSVVGNVVVIWIILAHKRMRTVTNYFLVNLAFAEACMAAFNTVVNFTYAVHNVWYYGLFYCKFHNFFPIAALFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVIFVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNRTYEKAYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHVFFLLPYINPDLYLKKFIQQVYLASMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQSSVYKVSRLETTISTVVGAHEEEPEEGPKATPSSLDLTSNGSSRSNSKTMTESSSFYSNMLA
UniProtP14600
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4027
IUPHAR360
DrugBankN/A

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
Synonyms(SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2
11035-08-8
12769-48-1
2053AH
33507-63-0
[ 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
IC500.12 nMN/ABindingDB
IC500.12 nMPMID1851847, PMID1370695, PMID1373191, Bioorg. Med. Chem. Lett., (1992) 2:6:559BindingDB,ChEMBL
IC500.37 nMN/ABindingDB
IC500.37 nMBioorg. Med. Chem. Lett., (1993) 3:3:447ChEMBL
IC500.4074 nMPMID18067242ChEMBL
IC500.41 nMPMID18067242BindingDB
IC500.64 nMPMID7515443BindingDB,ChEMBL
IC501.09 nMPMID28105278ChEMBL
IC501.5 nMPMID10543877BindingDB,ChEMBL
Inhibition99.0 %Bioorg. Med. Chem. Lett., (1993) 3:3:451ChEMBL
Ki0.042 nMPMID12438541BindingDB
Ki0.054 nMPMID12438541BindingDB
Ki1.02 nMPMID8627566BindingDB
Ki1.1 nMPMID2441057BindingDB,ChEMBL
Potency99.0 %PMID7543153ChEMBL
Ratio1.8 -Bioorg. Med. Chem. Lett., (1992) 2:6:559ChEMBL

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