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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

NameCHEMBL473959
Molecular formulaC19H16F3N3O5
IUPAC name3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight423.348
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP2.9
SynonymsSCHEMBL12262977
BDBM50248279
(S)-3-(3,4-dioxo-2-(2,2,2-trifluoro-1-(furan-2-yl)ethylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyHEBGAKBUHZNNIN-KRWDZBQOSA-N
Inchi IDInChI=1S/C19H16F3N3O5/c1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h3-8,17,23-24,26H,1-2H3/t17-/m0/s1
PubChem CID42642630
ChEMBLCHEMBL473959
IUPHARN/A
BindingDB50248279
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki6.0 nMPMID19196511BindingDB,ChEMBL

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