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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

NameCHEMBL293241
Molecular formulaC45H63N11O6
IUPAC name(2S)-2-amino-N-[(3S,10S,13S,16R,19S)-16-(cyclohexylmethyl)-10-[2-(diaminomethylideneamino)ethyl]-13-(1H-indol-3-ylmethyl)-2,9,12,15,18-pentaoxo-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl]-3-phenylpropanamide
Molecular weight854.07
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP3.0
SynonymsBDBM50077499
(S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexylmethyl-12-(2-guanidino-ethyl)-15-(1H-indol-3-ylmethyl)-4,11,14,17,20-pentaoxo-icosahydro-3a,10,13,16,19-pentaaza-cyclopentacyclononadecen-5-yl]-3-phenyl-propionamide
Inchi KeyAGJLQWICTGRNHX-IAOCYLLQSA-N
Inchi IDInChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34-,35-,36+,37-,38-/m0/s1
PubChem CID44302230
ChEMBLCHEMBL293241
IUPHARN/A
BindingDB50077499
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
IC50<331.13 nMPMID10354404BindingDB,ChEMBL
IC50300.0 nMPMID10354404BindingDB,ChEMBL

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