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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	MK-0686
Molecular formula	C22H19ClF4N2O4
IUPAC name	methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
Molecular weight	486.848
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.5
Synonyms	578727-68-1 CHEMBL232943 UNII-M310323W0U 3-Chloro-3'-fluoro-4'-((1R)-1-(((1-((trifluoroacetyl)amino)cyclopropyl)carbonyl)amino)ethyl)-(1,1'-biphenyl)-2-carboxylic acid, methyl ester M310323W0U BDBM50202412 MK0686 DB12563 (1,1'-Biphenyl)-2-carboxylic acid, 3-chloro-3'-fluoro-4'-((1R)-1-(((1-((trifluoroacetyl)amino)cyclopropyl)carbonyl)amino)ethyl)-, methyl ester methyl 3-chloro-3''-fluoro-4''-{(1R)-1-[({1-[(trifluoroacetyl)amino]cyclopropyl}carbonyl)amino]ethyl}-1,1''-biphenyl-2-carboxylate SCHEMBL6183541 3-Chloro-3''-fluoro-4''-((R)-1-{[1-(2,2,2-trifluoro-acetylamino)-cyclopropanecarbonyl]-amino}-ethyl)-biphenyl-2-carboxylic acid methyl ester DTXSID20206587 [ Show all ]
Inchi Key	WZZIQHIQMWJNLU-LLVKDONJSA-N
Inchi ID	InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
PubChem CID	16102897
ChEMBL	CHEMBL232943
IUPHAR	N/A
BindingDB	50202412
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Cp	1.0 uM	PMID17228869	ChEMBL
Cp	3.5 uM	PMID17228869	ChEMBL
Cp	5.0 uM	PMID17228869	ChEMBL
ED50	9.76 mg.kg-1	PMID17228869	ChEMBL
IC50	1.52 nM	PMID17228869	BindingDB,ChEMBL
Ki	0.44 nM	PMID17482459, PMID18752949, PMID17228869	BindingDB,ChEMBL
Ki	2.0 nM	PMID17228869	BindingDB,ChEMBL
Occ90	520.0 nM	PMID17482459, PMID17228869	ChEMBL

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