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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	CHEMBL2087414
Molecular formula	C23H27N5O4S
IUPAC name	2-[2-[(2-cyanophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
Molecular weight	469.56
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	0.6
Synonyms	BDBM50420599 SCHEMBL4033440
Inchi Key	KKZMKHPCPHNTJO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H27N5O4S/c1-27(16-18-7-9-19(10-8-18)23-25-11-12-26-23)22(29)17-32-14-13-28(2)33(30,31)21-6-4-3-5-20(21)15-24/h3-10H,11-14,16-17H2,1-2H3,(H,25,26)
PubChem CID	12085225
ChEMBL	CHEMBL2087414
IUPHAR	N/A
BindingDB	50420599
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	63.5 nM	PMID22369198	BindingDB,ChEMBL
pKb	8.1 -	PMID22369198	ChEMBL

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