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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	B2 bradykinin receptor
Species	Homo sapiens (Human)
Gene	BDKRB2
Synonym	B2R B2BRA BK-2 receptor B2BKR B2 receptor BK2R bradykinin receptor [ Show all ]
Disease	Unspecified Cancer Hereditary angioedema Inflammatory disease Osteoarthritis Pain Rhinitis Septic shock Traumatic brain injury Brain cancer Asthma [ Show all ]
Length	391
Amino acid sequence	MFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
UniProt	P30411
Protein Data Bank	N/A
GPCR-HGmod model	P30411
3D structure model	This predicted structure model is from GPCR-EXP P30411.
BioLiP	N/A
Therapeutic Target Database	T23714
ChEMBL	CHEMBL3157
IUPHAR	42
DrugBank	BE0003513

Ligand

Name	Fasitibant
Molecular formula	C36H49Cl2N6O6S+
IUPAC name	[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium
Molecular weight	764.784
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	3.5
Synonyms	869939-83-3 MEN-16132 DTXSID30236032 BDBM50293905 SCHEMBL2641709 (S)-4-amino-5-(4-(4-(2,4-dichloro-3-((2,4-dimethylquinolin-8-yloxy)methyl)phenylsulfonamido)tetrahydro-2H-pyran-4-carbonyl)piperazin-1-yl)-N,N,N-trimethyl-5-oxopentan-1-aminium chloride CHEMBL218427 BDBM50411275 UNII-0WL827Z7AE 0WL827Z7AE CHEMBL541758 [ Show all ]
Inchi Key	FQVSDHOWSLEEKJ-LJAQVGFWSA-N
Inchi ID	InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1
PubChem CID	11498853
ChEMBL	CHEMBL218427
IUPHAR	N/A
BindingDB	50293905, 50411275
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.05 nM	PMID19552431	BindingDB
Inhibition	52.0 %	PMID22342268	ChEMBL
Inhibition	60.0 %	PMID22342268	ChEMBL
Inhibition	96.0 %	PMID22342268	ChEMBL
Kd	0.0501 nM	PMID17266207, PMID22342268	BindingDB
Kd	0.05012 nM	PMID17266207, PMID22342268	ChEMBL
Ki	0.0501 nM	PMID22342268	BindingDB
Ki	0.05012 nM	PMID17266207, PMID22342268	ChEMBL

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