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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	CHEMBL553897
Molecular formula	C41H40Cl2N6O4
IUPAC name	4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
Molecular weight	751.709
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	6.8
Synonyms	BDBM50146117 SCHEMBL6646607 4-{(E)-2-[({[2,4-Dichloro-3-(2-methyl-4-piperidin-1-yl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-pyridin-2-ylmethyl-benzamide; Trihydrochloride CHEMBL1195125
Inchi Key	AXRYWEAVAZCNIT-XMHGGMMESA-N
Inchi ID	InChI=1S/C41H40Cl2N6O4/c1-27-23-35(49-21-6-3-7-22-49)31-10-8-11-36(40(31)47-27)53-26-32-33(42)17-18-34(39(32)43)48(2)38(51)25-45-37(50)19-14-28-12-15-29(16-13-28)41(52)46-24-30-9-4-5-20-44-30/h4-5,8-20,23H,3,6-7,21-22,24-26H2,1-2H3,(H,45,50)(H,46,52)/b19-14+
PubChem CID	11193509
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50146117
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.5 nM	PMID15115408	BindingDB
IC50	40.0 nM	PMID15115408	BindingDB

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