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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

NameCID 49799040
Molecular formulaC86H128N22O21
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Molecular weight1806.1
Hydrogen bond acceptor24
Hydrogen bond donor26
XlogP-4.5
SynonymsN/A
Inchi KeyJFIZDHNOWAMQCK-USYCUCTRSA-N
Inchi IDInChI=1S/C86H128N22O21/c1-12-43(5)67(82(125)103-63(85(128)129)38-52-41-94-57-29-20-18-27-54(52)57)105-73(116)47(9)96-78(121)62(39-64(89)111)102-81(124)68(44(6)13-2)106-84(127)70(49(11)110)107-77(120)59(31-23-35-92-86(90)91)99-76(119)58(30-21-22-34-87)98-71(114)45(7)95-75(118)60(32-33-65(112)113)100-79(122)61(36-50-24-15-14-16-25-50)101-72(115)46(8)97-83(126)69(48(10)109)108-80(123)66(42(3)4)104-74(117)55(88)37-51-40-93-56-28-19-17-26-53(51)56/h14-20,24-29,40-49,55,58-63,66-70,93-94,109-110H,12-13,21-23,30-39,87-88H2,1-11H3,(H2,89,111)(H,95,118)(H,96,121)(H,97,126)(H,98,114)(H,99,119)(H,100,122)(H,101,115)(H,102,124)(H,103,125)(H,104,117)(H,105,116)(H,106,127)(H,107,120)(H,108,123)(H,112,113)(H,128,129)(H4,90,91,92)/t43-,44-,45-,46-,47-,48+,49+,55-,58-,59-,60-,61-,62-,63-,66-,67-,68-,69-,70-/m0/s1
PubChem CID49799040
ChEMBLCHEMBL1169838
IUPHARN/A
BindingDB50322655
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
EC5024000.0 nMPMID20527893ChEMBL
EC5025118.9 nMPMID20527893ChEMBL
EC5025119.0 nMPMID20527893BindingDB
IC501584.89 nMPMID20527893ChEMBL
IC501585.0 nMPMID20527893BindingDB
IC501600.0 nMPMID20527893ChEMBL

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