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GPCR

NameC5a anaphylatoxin chemotactic receptor 1
SpeciesHomo sapiens (Human)
GeneC5AR1
SynonymCD88
complement component 5a receptor 1
C5a anaphylatoxin chemotactic receptor
C5aR1
C5R1
[ Show all ]
DiseaseVasculitis
Rheumatoid arthritis
Inflammatory disease
Atopic dermatitis
Length350
Amino acid sequenceMDSFNYTTPDYGHYDDKDTLDLNTPVDKTSNTLRVPDILALVIFAVVFLVGVLGNALVVWVTAFEAKRTINAIWFLNLAVADFLSCLALPILFTSIVQHHHWPFGGAACSILPSLILLNMYASILLLATISADRFLLVFKPIWCQNFRGAGLAWIACAVAWGLALLLTIPSFLYRVVREEYFPPKVLCGVDYSHDKRRERAVAIVRLVLGFLWPLLTLTICYTFILLRTWSRRATRSTKTLKVVVAVVASFFIFWLPYQVTGIMMSFLEPSSPTFLLLKKLDSLCVSFAYINCCINPIIYVVAGQGFQGRLRKSLPSLLRNVLTEESVVRESKSFTRSTVDTMAQKTQAV
UniProtP21730
Protein Data Bank6c1q, 6c1r, 5o9h
GPCR-HGmod modelP21730
3D structure modelThis structure is from PDB ID 6c1q.
BioLiPBL0415512, BL0415513, BL0415514, BL0401194,BL0401195,BL0401196,, BL0415511
Therapeutic Target DatabaseT15439
ChEMBLCHEMBL2373
IUPHAR32
DrugBankN/A

Ligand

NameCHEMBL2372064
Molecular formulaC44H74N8O14
IUPAC nametert-butyl 2-[(6S,9R,16S,17S,20R,23S)-21-hydroxy-16-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanoyl]amino]-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-7-yl]acetate
Molecular weight939.118
Hydrogen bond acceptor16
Hydrogen bond donor7
XlogP2.6
SynonymsN/A
Inchi KeyCOODKPSWHSRDLL-MRYXGRAWSA-N
Inchi IDInChI=1S/C44H74N8O14/c1-12-25(4)21-29-17-18-44(62,65-28(29)7)43(11,61)41(60)48-34-35(24(2)3)64-40(59)27(6)52(63)38(57)31-16-14-19-46-50(31)32(53)22-45-36(55)26(5)49(23-33(54)66-42(8,9)10)37(56)30-15-13-20-47-51(30)39(34)58/h24-31,34-35,46-47,61-63H,12-23H2,1-11H3,(H,45,55)(H,48,60)/t25-,26-,27+,28+,29+,30+,31-,34-,35-,43+,44+/m0/s1
PubChem CID73348648
ChEMBLCHEMBL2372064
IUPHARN/A
BindingDBN/A
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
Activity100.0 ug ml-1Bioorg. Med. Chem. Lett., (1992) 2:9:1033ChEMBL
MPO release<50.0 ug ml-1Bioorg. Med. Chem. Lett., (1992) 2:9:1033ChEMBL

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