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GPCR

NameC-X-C chemokine receptor type 1
SpeciesHomo sapiens (Human)
GeneCXCR1
SynonymCDw128a
IL8RA
IL-8R A
IL-8 receptor type I
IL-8 receptor type 1
[ 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

NameCHEMBL491506
Molecular formulaC21H21F2N3O5
IUPAC name3-[[2-[[(1S)-2,2-difluoro-1-(3-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight433.412
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP3.2
SynonymsBDBM50248402
(S)-3-(2-(2,2-difluoro-1-(3-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyDABXGLPZDQYKGO-IBGZPJMESA-N
Inchi IDInChI=1S/C21H21F2N3O5/c1-10-8-9-31-18(10)19(21(2,22)23)25-14-13(16(28)17(14)29)24-12-7-5-6-11(15(12)27)20(30)26(3)4/h5-9,19,24-25,27H,1-4H3/t19-/m0/s1
PubChem CID44564998
ChEMBLCHEMBL491506
IUPHARN/A
BindingDB50248402
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki30.0 nMPMID19196511BindingDB,ChEMBL

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