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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

NameCHEMBL464509
Molecular formulaC20H23N5O2S
IUPAC name2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide
Molecular weight397.497
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP4.6
SynonymsSCHEMBL13208124
BDBM50248547
(R)-2-hydroxy-N,N-dimethyl-3-(4-(1-phenylpropylamino)-1,2,5-thiadiazol-3-ylamino)benzamide
N,N-Dimethyl-2-hydroxy-3-[4-[[(R)-1-phenylpropyl]amino]-1,2,5-thiadiazole-3-ylamino]benzamide
Inchi KeyBIKNKROBNQQGKU-OAHLLOKOSA-N
Inchi IDInChI=1S/C20H23N5O2S/c1-4-15(13-9-6-5-7-10-13)21-18-19(24-28-23-18)22-16-12-8-11-14(17(16)26)20(27)25(2)3/h5-12,15,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1
PubChem CID135814570
ChEMBLCHEMBL464509
IUPHARN/A
BindingDB50248547
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki21.0 nMPMID19200721BindingDB,ChEMBL

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