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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL389054
Molecular formula	C30H34F3N3O4S
IUPAC name	(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
Molecular weight	589.674
Hydrogen bond acceptor	9
Hydrogen bond donor	3
XlogP	4.5
Synonyms	BDBM50209734 SCHEMBL4141142 (R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-phenyl-3-(4-(trifluoromethyl)phenylsulfonamido)propanamide
Inchi Key	BPKYYZPRHKGIFL-CLJLJLNGSA-N
Inchi ID	InChI=1S/C30H34F3N3O4S/c1-29(2,3)34-19-20-9-14-24-25(15-16-40-27(24)17-20)35-28(37)18-26(21-7-5-4-6-8-21)36-41(38,39)23-12-10-22(11-13-23)30(31,32)33/h4-14,17,25-26,34,36H,15-16,18-19H2,1-3H3,(H,35,37)/t25-,26-/m1/s1
PubChem CID	16220989
ChEMBL	CHEMBL389054
IUPHAR	N/A
BindingDB	50209734
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	330.0 nM	PMID17408249	BindingDB,ChEMBL
Ki	77.6 nM	PMID17408249	BindingDB,ChEMBL

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