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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

NameCHEMBL562950
Molecular formulaC20H20BrN3O4S
IUPAC name5-bromo-3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight478.361
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP4.0
SynonymsSCHEMBL12262880
BDBM50297743
(R)-5-bromo-3-(3,4-dioxo-2-(1-(thiophen-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyFKOXURHFSVXVQQ-GFCCVEGCSA-N
Inchi IDInChI=1S/C20H20BrN3O4S/c1-4-12(14-6-5-7-29-14)22-15-16(19(27)18(15)26)23-13-9-10(21)8-11(17(13)25)20(28)24(2)3/h5-9,12,22-23,25H,4H2,1-3H3/t12-/m1/s1
PubChem CID45272873
ChEMBLCHEMBL562950
IUPHARN/A
BindingDB50297743
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki2068.0 nMPMID19525110BindingDB,ChEMBL

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