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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

Name473728-58-4
Molecular formulaC23H27N3O5
IUPAC name3-[[3,4-dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight425.485
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP3.8
Synonyms(R)-2-Hydroxy-3-((2-((1-(4-isopropylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)-N,N-dimethylbenzamide
(r)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-n,n-dimethy
(R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
2-hydroxy-3-[[2-[[(1R)-1-(4-isopropyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-N,N-dimethyl-benzamide
3-[[3-[(DIMETHYLAMINO)CARBONYL]-2-HYDROXYPHENYL]AMINO]-4-[[(R)-1-(4-ISOPROPYLFURAN-2-YL)PROPYL]AMINO]CYCLOBUT-3-ENE-1,2-DIONE
[ Show all ]
Inchi KeyDGKQQEVYYPCMNE-OAHLLOKOSA-N
Inchi IDInChI=1S/C23H27N3O5/c1-6-15(17-10-13(11-31-17)12(2)3)24-18-19(22(29)21(18)28)25-16-9-7-8-14(20(16)27)23(30)26(4)5/h7-12,15,24-25,27H,6H2,1-5H3/t15-/m1/s1
PubChem CID10310100
ChEMBLCHEMBL246108
IUPHARN/A
BindingDB50211458
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC507.3 nMPMID17459706BindingDB,ChEMBL
Ki3.0 nMPMID17459706BindingDB,ChEMBL

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