Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	C-X-C chemokine receptor type 2
Species	Homo sapiens (Human)
Gene	CXCR2
Synonym	chemokine (C-X-C motif) receptor 2 KC receptor CD128 IL8RB IL-8R2 IL-8R B IL-8 receptor type 2 High affinity interleukin-8 receptor B GRO/MGSA receptor Gpcr16 CD182 CDw128b CXCR2 CXCR-2 CXC-R2 [ Show all ]
Disease	Cystic fibrosis; Chronic obstructive pulmonary disease Asthma Cancer Ischemia-reperfusion injury; Lung transplantation; Graft rejection in heart transplantation Fungal infections Chronic obstructive pulmonary disease [ Show all ]
Length	360
Amino acid sequence	MEDFNMESDSFEDFWKGEDLSNYSYSSTLPPFLLDAAPCEPESLEINKYFVVIIYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRYLVKFICLSIWGLSLLLALPVLLFRRTVYSSNVSPACYEDMGNNTANWRMLLRILPQSFGFIVPLLIMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQETCERRNHIDRALDATEILGILHSCLNPLIYAFIGQKFRHGLLKILAIHGLISKDSLPKDSRPSFVGSSSGHTSTTL
UniProt	P25025
Protein Data Bank	N/A
GPCR-HGmod model	P25025
3D structure model	This predicted structure model is from GPCR-EXP P25025.
BioLiP	N/A
Therapeutic Target Database	T56923
ChEMBL	CHEMBL2434
IUPHAR	69
DrugBank	N/A

Ligand

Name	CHEMBL3976863
Molecular formula	C29H32FN3O6S
IUPAC name	propan-2-yl (2S)-1-[2-fluoro-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate
Molecular weight	569.648
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	4.6
Synonyms	AFOYTVCGGOVKKI-YGWXTMFKSA-N isopropyl (S)-1-[2-fluoro-3-(2-{[(5-methylfuran-2-yl)-(tetrahydrothiophen-2-yl)methyl]amino}-3,4-dioxocyclobut-1-enylamino)benzoyl]pyrrolidine-2-carboxylate SCHEMBL14904766
Inchi Key	AFOYTVCGGOVKKI-YGWXTMFKSA-N
Inchi ID	InChI=1S/C29H32FN3O6S/c1-15(2)38-29(37)19-9-5-13-33(19)28(36)17-7-4-8-18(22(17)30)31-24-25(27(35)26(24)34)32-23(21-10-6-14-40-21)20-12-11-16(3)39-20/h4,7-8,11-12,15,19,21,23,31-32H,5-6,9-10,13-14H2,1-3H3/t19-,21?,23?/m0/s1
PubChem CID	71526065
ChEMBL	CHEMBL3976863
IUPHAR	N/A
BindingDB	236804
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	109.0 nM	, None	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417