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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	CHEMBL387331
Molecular formula	C21H20F2N2O4
IUPAC name	methyl 2-[4-[[(1-acetamidocyclopropanecarbonyl)amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
Molecular weight	402.398
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	2.4
Synonyms	BDBM50202415 methyl 4''-[({[1-(acetylamino)cyclopropyl]carbonyl}amino)-methyl]-3,3''-difluoro-1,1''-biphenyl-2-carboxylate
Inchi Key	AFLACRRVENIZQO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H20F2N2O4/c1-12(26)25-21(8-9-21)20(28)24-11-14-7-6-13(10-17(14)23)15-4-3-5-16(22)18(15)19(27)29-2/h3-7,10H,8-9,11H2,1-2H3,(H,24,28)(H,25,26)
PubChem CID	16102908
ChEMBL	CHEMBL387331
IUPHAR	N/A
BindingDB	50202415
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	<10000.0 nM	PMID17228869	BindingDB,ChEMBL

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