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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	CHEMBL555403
Molecular formula	C33H32Cl2N4O5
IUPAC name	4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular weight	635.542
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	5.7
Synonyms	SCHEMBL8364495 CHEMBL1195824 BDBM50146893 4-{(E)-2-[({[2,4-Dichloro-3-(4-ethoxy-2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
Inchi Key	CCSPRTPOCFHQQR-LFIBNONCSA-N
Inchi ID	InChI=1S/C33H32Cl2N4O5/c1-5-43-28-17-20(2)38-32-23(28)7-6-8-27(32)44-19-24-25(34)14-15-26(31(24)35)39(4)30(41)18-37-29(40)16-11-21-9-12-22(13-10-21)33(42)36-3/h6-17H,5,18-19H2,1-4H3,(H,36,42)(H,37,40)/b16-11+
PubChem CID	11250929
ChEMBL	CHEMBL1195824
IUPHAR	N/A
BindingDB	50146893
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	0.19 nM	PMID15139763	BindingDB
IC50	34.0 nM	PMID26390077, PMID15139763	BindingDB,ChEMBL

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