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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

NameCHEMBL464301
Molecular formulaC21H18F3N3O4
IUPAC name3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight433.387
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP3.8
SynonymsBDBM50248544
SCHEMBL12262411
(S)-3-(3,4-dioxo-2-(2,2,2-trifluoro-1-phenylethylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyIPLGVPPLWIAZSG-IBGZPJMESA-N
Inchi IDInChI=1S/C21H18F3N3O4/c1-27(2)20(31)12-9-6-10-13(16(12)28)25-14-15(18(30)17(14)29)26-19(21(22,23)24)11-7-4-3-5-8-11/h3-10,19,25-26,28H,1-2H3/t19-/m0/s1
PubChem CID44565148
ChEMBLCHEMBL464301
IUPHARN/A
BindingDB50248544
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki40.0 nMPMID19196511BindingDB,ChEMBL

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