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GPCR

NameC5a anaphylatoxin chemotactic receptor 1
SpeciesHomo sapiens (Human)
GeneC5AR1
Synonymcomplement component 5a receptor 1
complement C5a receptor
C5A
CD88
C5R1
[ Show all ]
DiseaseVasculitis
Atopic dermatitis
Inflammatory disease
Rheumatoid arthritis
Length350
Amino acid sequenceMDSFNYTTPDYGHYDDKDTLDLNTPVDKTSNTLRVPDILALVIFAVVFLVGVLGNALVVWVTAFEAKRTINAIWFLNLAVADFLSCLALPILFTSIVQHHHWPFGGAACSILPSLILLNMYASILLLATISADRFLLVFKPIWCQNFRGAGLAWIACAVAWGLALLLTIPSFLYRVVREEYFPPKVLCGVDYSHDKRRERAVAIVRLVLGFLWPLLTLTICYTFILLRTWSRRATRSTKTLKVVVAVVASFFIFWLPYQVTGIMMSFLEPSSPTFLLLKKLDSLCVSFAYINCCINPIIYVVAGQGFQGRLRKSLPSLLRNVLTEESVVRESKSFTRSTVDTMAQKTQAV
UniProtP21730
Protein Data Bank6c1r, 6c1q, 5o9h
GPCR-HGmod modelP21730
3D structure modelThis structure is from PDB ID 6c1r.
BioLiPBL0415511, BL0415514, BL0415513, BL0415512, BL0401194,BL0401195,BL0401196,
Therapeutic Target DatabaseT15439
ChEMBLCHEMBL2373
IUPHAR32
DrugBankN/A

Ligand

NameCHEMBL1170026
Molecular formulaC58H90N14O13S
IUPAC name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-methylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1223.5
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP-2.2
Synonyms(3S,6R,9S)-14-amino-2-((S)-1-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanamido)-3-phenylpropanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-(methylthio)butanoyl)pyrrolidine-2-carbonyl)-14-imino-3-is
BDBM50322618
Inchi KeyKHIZCRHIQGTPIA-RUFGCVQFSA-N
Inchi IDInChI=1S/C58H90N14O13S/c1-34(2)30-44(54(81)70(4)35(3)48(75)66-42(57(84)85)17-11-26-63-58(61)62)68-53(80)47-19-13-28-72(47)56(83)41(24-29-86-5)65-52(79)46-18-12-27-71(46)55(82)40(16-9-10-25-59)64-50(77)43(32-36-14-7-6-8-15-36)67-51(78)45(33-73)69-49(76)39(60)31-37-20-22-38(74)23-21-37/h6-8,14-15,20-23,34-35,39-47,73-74H,9-13,16-19,24-33,59-60H2,1-5H3,(H,64,77)(H,65,79)(H,66,75)(H,67,78)(H,68,80)(H,69,76)(H,84,85)(H4,61,62,63)/t35-,39+,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1
PubChem CID49799081
ChEMBLCHEMBL1170026
IUPHARN/A
BindingDB50322618
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
IC501995.26 nMPMID20527893ChEMBL
IC502000.0 nMPMID20527893BindingDB,ChEMBL

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