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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

NameCHEMBL58781
Molecular formulaC44H59N11O7
IUPAC name(2S)-2-acetamido-N-[(3S,7R,10S,13R,16S)-13-(cyclohexylmethyl)-7-[2-(diaminomethylideneamino)ethyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
Molecular weight854.026
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP2.2
SynonymsBDBM50077506
(S)-2-Acetylamino-N-[(5S,9R,12S,15R,17aS)-15-cyclohexylmethyl-9-(2-guanidino-ethyl)-12-(1H-indol-3-ylmethyl)-4,8,11,14,17-pentaoxo-hexadecahydro-3a,7,10,13,16-pentaaza-cyclopentacyclohexadecen-5-yl]-3-phenyl-propionamide
Inchi KeyCDFLGDRVBOZIAS-QXXPMLATSA-N
Inchi IDInChI=1S/C44H59N11O7/c1-26(56)50-33(21-27-11-4-2-5-12-27)39(58)54-36-25-49-38(57)32(18-19-47-44(45)46)51-41(60)35(23-29-24-48-31-16-9-8-15-30(29)31)52-40(59)34(22-28-13-6-3-7-14-28)53-42(61)37-17-10-20-55(37)43(36)62/h2,4-5,8-9,11-12,15-16,24,28,32-37,48H,3,6-7,10,13-14,17-23,25H2,1H3,(H,49,57)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,54,58)(H4,45,46,47)/t32-,33+,34-,35+,36+,37+/m1/s1
PubChem CID44301971
ChEMBLCHEMBL58781
IUPHARN/A
BindingDB50077506
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
IC509500.0 nMPMID10354404BindingDB,ChEMBL
IC509549.93 nMPMID10354404BindingDB,ChEMBL

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