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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	CHEMBL2373534
Molecular formula	C47H69N11O7
IUPAC name	(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight	900.139
Hydrogen bond acceptor	10
Hydrogen bond donor	10
XlogP	1.2
Synonyms	(R)-2-[(S)-2-{(R)-2-[((R)-1-{(S)-6-Amino-2-[(S)-2-((S)-2,6-diamino-hexanoylamino)-3-phenyl-propionylamino]-hexanoyl}-pyrrolidine-2-carbonyl)-amino]-3-cyclohexyl-propionylamino}-3-(1H-indol-3-yl)-propionylamino]-5-guanidino-pentanoic acid BDBM50077483
Inchi Key	DOUBWNUTSZWILP-AKUVXLQWSA-N
Inchi ID	InChI=1S/C47H69N11O7/c1-51-37(26-30-14-4-2-5-15-30)41(59)54-35(20-10-11-23-48)45(63)58-25-13-22-40(58)44(62)57-38(27-31-16-6-3-7-17-31)42(60)56-39(28-32-29-53-34-19-9-8-18-33(32)34)43(61)55-36(46(64)65)21-12-24-52-47(49)50/h2,4-5,8-9,14-15,18-19,29,31,35-40,51,53H,3,6-7,10-13,16-17,20-28,48H2,1H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)(H,64,65)(H4,49,50,52)/t35-,36-,37-,38+,39-,40+/m0/s1
PubChem CID	44301930
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50077483
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<11220.0 nM	PMID10354404	BindingDB
IC50	2630.27 nM	PMID10354404	BindingDB

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