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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	CHEMBL1210753
Molecular formula	C32H36F3N3O3S
IUPAC name	(3R)-3-phenyl-N-[(1R)-6-[3-(propan-2-ylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
Molecular weight	599.713
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	6.0
Synonyms	SCHEMBL4154440 (R)-N-((R)-6-(3-(isopropylamino)prop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)-3-phenyl-3-(3-(trifluoromethyl)phenylsulfonamido)propanamide BDBM50322867
Inchi Key	AVACJPQOQGXSMI-LOYHVIPDSA-N
Inchi ID	InChI=1S/C32H36F3N3O3S/c1-21(2)36-20-22(3)24-15-16-28-25(17-24)11-7-14-29(28)37-31(39)19-30(23-9-5-4-6-10-23)38-42(40,41)27-13-8-12-26(18-27)32(33,34)35/h4-6,8-10,12-13,15-18,21,29-30,36,38H,3,7,11,14,19-20H2,1-2H3,(H,37,39)/t29-,30-/m1/s1
PubChem CID	46911684
ChEMBL	CHEMBL1210753
IUPHAR	N/A
BindingDB	50322867
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	42.0 nM	PMID20573508	BindingDB,ChEMBL
Ki	4.6 nM	PMID20573508	BindingDB,ChEMBL

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