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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	CHEMBL208210
Molecular formula	C31H28F2N4O3
IUPAC name	methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate
Molecular weight	542.587
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	5.4
Synonyms	BDBM50184177 3,3''-difluoro-4''-{[5-(4-phenyl-piperazine-1-carbonyl)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
Inchi Key	AKJUJRLIQNQUAA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H28F2N4O3/c1-40-31(39)29-25(8-5-9-26(29)32)21-10-11-22(27(33)18-21)19-34-28-13-12-23(20-35-28)30(38)37-16-14-36(15-17-37)24-6-3-2-4-7-24/h2-13,18,20H,14-17,19H2,1H3,(H,34,35)
PubChem CID	44411245
ChEMBL	CHEMBL208210
IUPHAR	N/A
BindingDB	50184177
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
Ki	62.0 nM	PMID16529929	BindingDB,ChEMBL

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