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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

NameCHEMBL523645
Molecular formulaC21H18F5N3O5
IUPAC name3-[[3,4-dioxo-2-[[(1S)-2,2,3,3,3-pentafluoro-1-(5-methylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight487.383
Hydrogen bond acceptor12
Hydrogen bond donor3
XlogP4.0
SynonymsSCHEMBL12262976
BDBM50248456
(S)-3-(3,4-dioxo-2-(2,2,3,3,3-pentafluoro-1-(5-methylfuran-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyIACZVCYFISPAOZ-SFHVURJKSA-N
Inchi IDInChI=1S/C21H18F5N3O5/c1-9-7-8-12(34-9)18(20(22,23)21(24,25)26)28-14-13(16(31)17(14)32)27-11-6-4-5-10(15(11)30)19(33)29(2)3/h4-8,18,27-28,30H,1-3H3/t18-/m0/s1
PubChem CID44565052
ChEMBLCHEMBL523645
IUPHARN/A
BindingDB50248456
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.

Experimental Data

ParameterValueReferenceDatabase source
Ki10.0 nMPMID19196511BindingDB,ChEMBL

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