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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	C-X-C chemokine receptor type 1
Species	Homo sapiens (Human)
Gene	CXCR1
Synonym	CDw128a IL8RA IL-8R A IL-8 receptor type I IL-8 receptor type 1 IL-8 receptor alpha High affinity interleukin-8 receptor A CXCR1-like CXCR-1 CXC-R1 CKR-1 CD181 CXCR1 [ Show all ]
Disease	N/A
Length	350
Amino acid sequence	MSNITDPQMWDFDDLNFTGMPPADEDYSPCMLETETLNKYVVIIAYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRHLVKFVCLGCWGLSMNLSLPFFLFRQAYHPNNSSPVCYEVLGNDTAKWRMVLRILPHTFGFIVPLFVMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQESCERRNNIGRALDATEILGFLHSCLNPIIYAFIGQNFRHGFLKILAMHGLVSKEFLARHRVTSYTSSSVNVSSNL
UniProt	P25024
Protein Data Bank	N/A
GPCR-HGmod model	P25024
3D structure model	This predicted structure model is from GPCR-EXP P25024.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4029
IUPHAR	68
DrugBank	BE0003552

Ligand

Name	473728-58-4
Molecular formula	C23H27N3O5
IUPAC name	3-[[3,4-dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight	425.485
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	3.8
Synonyms	AX8083299 KS-00001CKF W-5455 3-{[3,4-Dioxo-2-({(1R)-1-[4-(propan-2-yl)furan-2-yl]propyl}amino)cyclobut-1-en-1-yl]amino}-2-hydroxy-N,N-dimethylbenzamide 728D584 CHEMBL246108 SCH 563705 (R)-2-Hydroxy-3-((2-((1-(4-isopropylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)-N,N-dimethylbenzamide AKOS016009722 DTXSID90437927 SCHEMBL12086761 2-hydroxy-3-[[2-[[(1R)-1-(4-isopropyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-N,N-dimethyl-benzamide BDBM50211458 MolPort-019-904-701 ZINC100058396 A3803 CS-0833 SCH-563705 (r)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-n,n-dimethy AN-28220 HY-10011 TR-017493 3-[[3-[(DIMETHYLAMINO)CARBONYL]-2-HYDROXYPHENYL]AMINO]-4-[[(R)-1-(4-ISOPROPYLFURAN-2-YL)PROPYL]AMINO]CYCLOBUT-3-ENE-1,2-DIONE NCGC00379077-01 AKOS015856220 CTK4I9907 SCH563705 (R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide [ Show all ]
Inchi Key	DGKQQEVYYPCMNE-OAHLLOKOSA-N
Inchi ID	InChI=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 CID	10310100
ChEMBL	CHEMBL246108
IUPHAR	N/A
BindingDB	50211458
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	7.3 nM	PMID17459706	BindingDB,ChEMBL
Ki	3.0 nM	PMID17459706	BindingDB,ChEMBL

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