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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

NameCHEMBL253702
Molecular formulaC21H25N5O5S
IUPAC name2-hydroxy-N,N-dimethyl-3-[[4-[(R)-(1-methylcyclopropyl)-(5-methylfuran-2-yl)methyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
Molecular weight459.521
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP2.5
SynonymsSCHEMBL13406895
BDBM50226994
2-hydroxy-N,N-dimethyl-3-(4-{[(R)-(1-methyl-cyclopropyl)-(5-methyl-furan-2-yl)-methyl]-amino}-1,1-dioxo-1H-1lambda6-[1,2,5]thiadiazol-3-ylamino)-benzamide
Inchi KeyILVQGPFDBAOPEN-KRWDZBQOSA-N
Inchi IDInChI=1S/C21H25N5O5S/c1-12-8-9-15(31-12)17(21(2)10-11-21)23-19-18(24-32(29,30)25-19)22-14-7-5-6-13(16(14)27)20(28)26(3)4/h5-9,17,27H,10-11H2,1-4H3,(H,22,24)(H,23,25)/t17-/m0/s1
PubChem CID136036520
ChEMBLCHEMBL253702
IUPHARN/A
BindingDB50226994
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1100.0 nMPMID18006311BindingDB,ChEMBL

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