Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

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

NameCHEMBL246107
Molecular formulaC28H36N4O6
IUPAC name2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-[4-(4-morpholin-4-ylbutyl)furan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
Molecular weight524.618
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP3.3
Synonyms(R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(4-(4-morpholinobutyl)furan-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)benzamide
BDBM50211461
SCHEMBL12087259
Inchi KeyGOXKLDRNSZHYPN-HXUWFJFHSA-N
Inchi IDInChI=1S/C28H36N4O6/c1-4-20(22-16-18(17-38-22)8-5-6-11-32-12-14-37-15-13-32)29-23-24(27(35)26(23)34)30-21-10-7-9-19(25(21)33)28(36)31(2)3/h7,9-10,16-17,20,29-30,33H,4-6,8,11-15H2,1-3H3/t20-/m1/s1
PubChem CID10481927
ChEMBLCHEMBL246107
IUPHARN/A
BindingDB50211461
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki14.0 nMPMID17459706BindingDB,ChEMBL

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218