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GPCR

NameC-X-C chemokine receptor type 1
SpeciesHomo sapiens (Human)
GeneCXCR1
SynonymIL-8 receptor type I
CXCR1
CDw128a
High affinity interleukin-8 receptor A
IL-8 receptor alpha
[ Show all ]
DiseaseN/A
Length350
Amino acid sequenceMSNITDPQMWDFDDLNFTGMPPADEDYSPCMLETETLNKYVVIIAYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRHLVKFVCLGCWGLSMNLSLPFFLFRQAYHPNNSSPVCYEVLGNDTAKWRMVLRILPHTFGFIVPLFVMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQESCERRNNIGRALDATEILGFLHSCLNPIIYAFIGQNFRHGFLKILAMHGLVSKEFLARHRVTSYTSSSVNVSSNL
UniProtP25024
Protein Data BankN/A
GPCR-HGmod modelP25024
3D structure modelThis predicted structure model is from GPCR-EXP P25024.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4029
IUPHAR68
DrugBankBE0003552

Ligand

NameCHEMBL472749
Molecular formulaC20H20FN3O5
IUPAC name3-[[2-[[(1S,2S)-2-fluoro-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight401.394
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP2.6
Synonyms3-(2-((1S,2S)-2-fluoro-1-(furan-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
BDBM50248337
Inchi KeyGAXCFOGLVNGOBY-IINYFYTJSA-N
Inchi IDInChI=1S/C20H20FN3O5/c1-10(21)14(13-8-5-9-29-13)23-16-15(18(26)19(16)27)22-12-7-4-6-11(17(12)25)20(28)24(2)3/h4-10,14,22-23,25H,1-3H3/t10-,14+/m0/s1
PubChem CID44564943
ChEMBLCHEMBL472749
IUPHARN/A
BindingDB50248337
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki43.0 nMPMID19196511BindingDB,ChEMBL

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