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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	CHEMBL234296
Molecular formula	C22H22F4N4O
IUPAC name	N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]methylamino]pyridin-3-yl]-3,3,3-trifluoropropanamide
Molecular weight	434.439
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.2
Synonyms	BDBM50210372 N-(2-((4-cyano-4-(2-fluorophenyl)cyclohexyl)methylamino)pyridin-3-yl)-3,3,3-trifluoropropanamide
Inchi Key	BNJMGZZJFFELEK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H22F4N4O/c23-17-5-2-1-4-16(17)21(14-27)9-7-15(8-10-21)13-29-20-18(6-3-11-28-20)30-19(31)12-22(24,25)26/h1-6,11,15H,7-10,12-13H2,(H,28,29)(H,30,31)
PubChem CID	44430681
ChEMBL	CHEMBL234296
IUPHAR	N/A
BindingDB	50210372
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	18.0 nM	PMID17428657	BindingDB,ChEMBL

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