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GLASS

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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	CHEMBL272491
Molecular formula	C21H23F2NO4
IUPAC name	methyl 2-fluoro-6-[3-fluoro-4-[[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]phenyl]benzoate
Molecular weight	391.415
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.8
Synonyms	BDBM50371324
Inchi Key	AWARRHATTAOZIW-GOSISDBHSA-N
Inchi ID	InChI=1S/C21H23F2NO4/c1-21(2,3)18(25)19(26)24-11-13-9-8-12(10-16(13)23)14-6-5-7-15(22)17(14)20(27)28-4/h5-10,18,25H,11H2,1-4H3,(H,24,26)/t18-/m1/s1
PubChem CID	44455145
ChEMBL	CHEMBL272491
IUPHAR	N/A
BindingDB	50371324
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	88.5 nM	PMID18061443	BindingDB,ChEMBL

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