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GPCR

NameC3a anaphylatoxin chemotactic receptor
SpeciesHomo sapiens (Human)
GeneC3AR1
SynonymC3a anaphylatoxin chemotactic receptor
C3a receptor
C3AR
anaphylatoxin C3a receptor
complement component 3a receptor 1
[ Show all ]
DiseaseN/A
Length482
Amino acid sequenceMASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIWFLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDRCLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSSSLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSADSLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSASSNSFYESELPQGFQDYYNLGQFTDDDQVPTPLVAITITRLVVGFLLPSVIMIACYSFIVFRMQRGRFAKSQSKTFRVAVVVVAVFLVCWTPYHIFGVLSLLTDPETPLGKTLMSWDHVCIALASANSCFNPFLYALLGKDFRKKARQSIQGILEAAFSEELTRSTHCPSNNVISERNSTTV
UniProtQ16581
Protein Data BankN/A
GPCR-HGmod modelQ16581
3D structure modelThis predicted structure model is from GPCR-EXP Q16581.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4761
IUPHAR31
DrugBankN/A

Ligand

NameCHEMBL1170025
Molecular formulaC76H123N17O20S2
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1659.04
Hydrogen bond acceptor24
Hydrogen bond donor21
XlogP0.3
SynonymsBDBM50322617
Inchi KeyCYLQZMDPLMYAJE-WUXWQJPASA-N
Inchi IDInChI=1S/C76H123N17O20S2/c1-37(2)23-48(86-74(110)61(44(14)95)92-69(105)52(27-41(9)10)82-63(99)47(77)30-46-32-78-36-79-46)64(100)80-43(13)62(98)81-53(31-60(96)97)68(104)84-49(24-38(3)4)65(101)83-51(26-40(7)8)67(103)90-58(35-115)72(108)91-57(34-114)71(107)85-50(25-39(5)6)66(102)89-56(33-94)70(106)87-54(28-42(11)12)75(111)93-22-18-21-59(93)73(109)88-55(76(112)113)29-45-19-16-15-17-20-45/h15-17,19-20,32,36-44,47-59,61,94-95,114-115H,18,21-31,33-35,77H2,1-14H3,(H,78,79)(H,80,100)(H,81,98)(H,82,99)(H,83,101)(H,84,104)(H,85,107)(H,86,110)(H,87,106)(H,88,109)(H,89,102)(H,90,103)(H,91,108)(H,92,105)(H,96,97)(H,112,113)/t43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-/m0/s1
PubChem CID49799080
ChEMBLCHEMBL1170025
IUPHARN/A
BindingDB50322617
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
EC501584.89 nMPMID20527893ChEMBL
EC501800.0 nMPMID20527893BindingDB,ChEMBL
IC50250.0 nMPMID20527893BindingDB,ChEMBL
IC50251.19 nMPMID20527893ChEMBL

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