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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	C5a anaphylatoxin chemotactic receptor 1
Species	Homo sapiens (Human)
Gene	C5AR1
Synonym	complement component 5a receptor 1 complement C5a receptor C5A CD88 C5R1 C5aR1 C5AR C5a1 receptor C5a anaphylatoxin chemotactic receptor C5a-R [ Show all ]
Disease	Vasculitis Atopic dermatitis Inflammatory disease Rheumatoid arthritis
Length	350
Amino acid sequence	MDSFNYTTPDYGHYDDKDTLDLNTPVDKTSNTLRVPDILALVIFAVVFLVGVLGNALVVWVTAFEAKRTINAIWFLNLAVADFLSCLALPILFTSIVQHHHWPFGGAACSILPSLILLNMYASILLLATISADRFLLVFKPIWCQNFRGAGLAWIACAVAWGLALLLTIPSFLYRVVREEYFPPKVLCGVDYSHDKRRERAVAIVRLVLGFLWPLLTLTICYTFILLRTWSRRATRSTKTLKVVVAVVASFFIFWLPYQVTGIMMSFLEPSSPTFLLLKKLDSLCVSFAYINCCINPIIYVVAGQGFQGRLRKSLPSLLRNVLTEESVVRESKSFTRSTVDTMAQKTQAV
UniProt	P21730
Protein Data Bank	6c1r, 6c1q, 5o9h
GPCR-HGmod model	P21730
3D structure model	This structure is from PDB ID 6c1r.
BioLiP	BL0415511, BL0415514, BL0415513, BL0415512, BL0401194,BL0401195,BL0401196,
Therapeutic Target Database	T15439
ChEMBL	CHEMBL2373
IUPHAR	32
DrugBank	N/A

Ligand

Name	CHEMBL595990
Molecular formula	C22H24N2O4S2
IUPAC name	N,4-dimethyl-N-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
Molecular weight	444.564
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.1
Synonyms	n,n'-1,2-phenylenebis(n,4-dimethylbenzenesulfonamide) ZINC636919 AC1Q6V82 methyl(2-{methyl[(4-methylphenyl)sulfonyl]amino}phenyl)[(4-methylphenyl)sulfon yl]amine NSC-101062 CBDivE_001423 N,4-dimethyl-N-{2-[N-methyl(4-methylbenzene)sulfonamido]phenyl}benzene-1-sulfonamide p-Toluenesulfonamide,N'-o-phenylenebis[N-methyl- AC1L6DHM DTXSID20295299 N,N'-Ditosyl-N,N'-dimethyl-1,2-phenylenediamine AKOS002161609 MolPort-000-421-353 NSC101062 29627-62-1 N,N''-(1,2-phenylene)bis(N-methyl-1-phenylmethanesulfonamide) ST50036099 AC1Q3X2Z MCULE-1311888097 N,N-o-phenylene-bis(p-toluenesulfonamide) BDBM50305735 N,4-dimethyl-N-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide Oprea1_370376 [ Show all ]
Inchi Key	WOBGBOUAUABUFZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H24N2O4S2/c1-17-9-13-19(14-10-17)29(25,26)23(3)21-7-5-6-8-22(21)24(4)30(27,28)20-15-11-18(2)12-16-20/h5-16H,1-4H3
PubChem CID	265219
ChEMBL	CHEMBL595990
IUPHAR	N/A
BindingDB	50305735
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<60000.0 nM	PMID20004096	BindingDB,ChEMBL
IC50	6.7 nM	PMID20004096	BindingDB,ChEMBL
IC50	200.0 nM	PMID20004096	BindingDB,ChEMBL

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