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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

NameCHEMBL556537
Molecular formulaC70H89F6N11O15
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1438.53
Hydrogen bond acceptor22
Hydrogen bond donor14
XlogP5.8
SynonymsBDBM50295067
Inchi KeyACFPRWCERXMNGY-SVJKDRGJSA-N
Inchi IDInChI=1S/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
PubChem CID45271306
ChEMBLCHEMBL556537
IUPHARN/A
BindingDB50295067
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
IC5095.5 nMPMID20560643ChEMBL
Ki34.0 nMPMID20560643BindingDB,ChEMBL

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