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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL542175
Molecular formula	C37H39Cl2N5O4
IUPAC name	4-[(E)-3-[[2-[3-[[4-(azepan-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular weight	688.65
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	6.7
Synonyms	BDBM50146096 4-{(E)-2-[({[3-(4-Azepan-1-yl-2-methyl-quinolin-8-yloxymethyl)-2,4-dichloro-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; Dihydrochloride CHEMBL1191123
Inchi Key	ALWWZZYTQLZEAK-QGOAFFKASA-N
Inchi ID	InChI=1S/C37H39Cl2N5O4/c1-24-21-31(44-19-6-4-5-7-20-44)27-9-8-10-32(36(27)42-24)48-23-28-29(38)16-17-30(35(28)39)43(3)34(46)22-41-33(45)18-13-25-11-14-26(15-12-25)37(47)40-2/h8-18,21H,4-7,19-20,22-23H2,1-3H3,(H,40,47)(H,41,45)/b18-13+
PubChem CID	11433935
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50146096
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	37.0 nM	PMID15115408	BindingDB
IC50	840.0 nM	PMID15115408	BindingDB

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