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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	B1 bradykinin receptor
Species	Homo sapiens (Human)
Gene	BDKRB1
Synonym	kinin B1 receptor bradykinin receptor BKR1 BK-1 receptor B1R B1BKR B1 receptor [ Show all ]
Disease	Diabetic macular edema Rheumatoid arthritis Pain Osteoarthritis
Length	353
Amino acid sequence	MASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
UniProt	P46663
Protein Data Bank	N/A
GPCR-HGmod model	P46663
3D structure model	This predicted structure model is from GPCR-EXP P46663.
BioLiP	N/A
Therapeutic Target Database	T58589
ChEMBL	CHEMBL4308
IUPHAR	41
DrugBank	BE0005831

Ligand

Name	CHEMBL208247
Molecular formula	C26H26F2N4O3
IUPAC name	methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate
Molecular weight	480.516
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	3.6
Synonyms	3,3''-difluoro-4''-{[4-(4-methyl-piperazine-1-carbonyl)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester BDBM50184198
Inchi Key	ADQUSMIYDUTJOR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H26F2N4O3/c1-31-10-12-32(13-11-31)25(33)18-8-9-29-23(15-18)30-16-19-7-6-17(14-22(19)28)20-4-3-5-21(27)24(20)26(34)35-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30)
PubChem CID	44411134
ChEMBL	CHEMBL208247
IUPHAR	N/A
BindingDB	50184198
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	893.0 nM	PMID16529929	BindingDB,ChEMBL

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