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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

NameCHEMBL216602
Molecular formulaC20H21N3O5
IUPAC name2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
Molecular weight383.404
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP2.6
SynonymsSCHEMBL12262705
(R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-2-yl)ethylamino)-3,4-dioxocyclobut-1-enylamino)benzamide
BDBM50200886
Inchi KeyACYREHAZQPOKBX-LLVKDONJSA-N
Inchi IDInChI=1S/C20H21N3O5/c1-10-8-9-14(28-10)11(2)21-15-16(19(26)18(15)25)22-13-7-5-6-12(17(13)24)20(27)23(3)4/h5-9,11,21-22,24H,1-4H3/t11-/m1/s1
PubChem CID16098481
ChEMBLCHEMBL216602
IUPHARN/A
BindingDB50200886
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50775.0 nMPMID17181143BindingDB,ChEMBL

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