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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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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

NameCHEMBL3350664
Molecular formulaC54H72N14O15
IUPAC name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1157.25
Hydrogen bond acceptor18
Hydrogen bond donor17
XlogP-3.4
SynonymsN/A
Inchi KeyCCWYSKFERXYXFX-JJEMHXDBSA-N
Inchi IDInChI=1S/C54H72N14O15/c1-29(46(75)64-39(53(82)83)7-5-21-59-54(56)57)61-48(77)40(22-31-8-14-35(70)15-9-31)65-49(78)41(23-32-10-16-36(71)17-11-32)66-50(79)42(24-33-12-18-37(72)19-13-33)67-52(81)44(26-45(73)74)68-47(76)38(6-3-4-20-55)63-51(80)43(62-30(2)69)25-34-27-58-28-60-34/h8-19,27-29,38-44,70-72H,3-7,20-26,55H2,1-2H3,(H,58,60)(H,61,77)(H,62,69)(H,63,80)(H,64,75)(H,65,78)(H,66,79)(H,67,81)(H,68,76)(H,73,74)(H,82,83)(H4,56,57,59)/t29-,38+,39+,40+,41+,42+,43+,44+/m1/s1
PubChem CID15725950
ChEMBLCHEMBL3350664
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
Inhibition>20.0 %PMID1732540ChEMBL

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