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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

NameCHEMBL437988
Molecular formulaC46H61ClN8O7
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-aminopentanoyl]-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight873.493
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP4.4
SynonymsAc-Phe-Orn-Pro-hle-Mcf-Phe-NH2
BDBM50192065
Inchi KeyBHQCOCRDXJJLSZ-NZAXLHQQSA-N
Inchi IDInChI=1S/C46H61ClN8O7/c1-29(2)21-22-35(42(58)54-39(28-33-17-10-18-34(47)25-33)44(60)53-37(41(49)57)26-31-13-6-4-7-14-31)51-45(61)40-20-12-24-55(40)46(62)36(19-11-23-48)52-43(59)38(50-30(3)56)27-32-15-8-5-9-16-32/h4-10,13-18,25,29,35-40H,11-12,19-24,26-28,48H2,1-3H3,(H2,49,57)(H,50,56)(H,51,61)(H,52,59)(H,53,60)(H,54,58)/t35-,36+,37-,38+,39-,40+/m1/s1
PubChem CID44417123
ChEMBLCHEMBL437988
IUPHARN/A
BindingDB50192065
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Activity1.2 %PMID16876401ChEMBL
IC5060.0 nMPMID16876401BindingDB,ChEMBL

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