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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	CHEMBL1939763
Molecular formula	C22H23N3O4S
IUPAC name	N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
Molecular weight	425.503
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.8
Synonyms	BDBM50362358 SCHEMBL3541706
Inchi Key	AKDPJIDFZBYISG-WOJBJXKFSA-N
Inchi ID	InChI=1S/C22H23N3O4S/c1-15-6-9-17(10-7-15)30(28,29)25-13-12-23-22(27)20(25)14-21(26)24-19-11-8-16-4-2-3-5-18(16)19/h2-7,9-10,12-13,19-20H,8,11,14H2,1H3,(H,23,27)(H,24,26)/t19-,20-/m1/s1
PubChem CID	57395450
ChEMBL	CHEMBL1939763
IUPHAR	N/A
BindingDB	50362358
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	94.7 nM	PMID22197141	BindingDB,ChEMBL

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