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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	CHEMBL544083
Molecular formula	C35H35Cl2N5O5
IUPAC name	4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular weight	676.595
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	5.1
Synonyms	BDBM50146122 SCHEMBL6643009 4-{(E)-2-[({[2,4-Dichloro-3-(2-methyl-4-morpholin-4-yl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; Dihydrochloride CHEMBL1192787
Inchi Key	CJXKMHMEPMQQQZ-NTEUORMPSA-N
Inchi ID	InChI=1S/C35H35Cl2N5O5/c1-22-19-29(42-15-17-46-18-16-42)25-5-4-6-30(34(25)40-22)47-21-26-27(36)12-13-28(33(26)37)41(3)32(44)20-39-31(43)14-9-23-7-10-24(11-8-23)35(45)38-2/h4-14,19H,15-18,20-21H2,1-3H3,(H,38,45)(H,39,43)/b14-9+
PubChem CID	11296863
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50146122
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	2.7 nM	PMID15115408	BindingDB
IC50	12.0 nM	PMID15115408	BindingDB

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