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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	CHEMBL360500
Molecular formula	C22H21N5O3
IUPAC name	methyl 1-[4-[[[3-[(2-cyanoacetyl)amino]-4-methylpyridin-2-yl]amino]methyl]phenyl]pyrrole-2-carboxylate
Molecular weight	403.442
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.2
Synonyms	BDBM50169824 1-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-phenyl)-1H-pyrrole-2-carboxylic acid methyl ester
Inchi Key	CMXQYCQYBLATBT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H21N5O3/c1-15-10-12-24-21(20(15)26-19(28)9-11-23)25-14-16-5-7-17(8-6-16)27-13-3-4-18(27)22(29)30-2/h3-8,10,12-13H,9,14H2,1-2H3,(H,24,25)(H,26,28)
PubChem CID	44391977
ChEMBL	CHEMBL360500
IUPHAR	N/A
BindingDB	50169824
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	250.0 nM	PMID15993596	BindingDB,ChEMBL

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