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GLASS

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GPCR

Name	B1 bradykinin receptor
Species	Oryctolagus cuniculus (Rabbit)
Gene	BDKRB1
Synonym	B1R BK-1 receptor
Disease	N/A for non-human GPCRs
Length	352
Amino acid sequence	MASQGPLELQPSNQSQLAPPNATSCSGAPDAWDLLHRLLPTFIIAIFTLGLLGNSFVLSVFLLARRRLSVAEIYLANLAASDLVFVLGLPFWAENVRNQFDWPFGAALCRIVNGVIKANLFISIFLVVAISQDRYSVLVHPMASRRGRRRRQAQATCALIWLAGGLLSTPTFVLRSVRAVPELNVSACILLLPHEAWHWLRMVELNLLGFLLPLAAILFFNCHILASLRRRGERVPSRCGGPRDSKSTALILTLVASFLVCWAPYHFFAFLECLWQVHAIGGCFWEEFTDLGLQLSNFSAFVNSCLNPVIYVFVGRLFRTKVWELCQQCSPRSLAPVSSSRRKEMLWGFWRN
UniProt	P48748
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4087
IUPHAR	N/A
DrugBank	N/A

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	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 (1,1'-Biphenyl)-2-carboxylic acid, 3-chloro-3'-fluoro-4'-((1R)-1-(((1-((trifluoroacetyl)amino)cyclopropyl)carbonyl)amino)ethyl)-, methyl ester DB12563 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 578727-68-1 [ 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
Ki	7.3 nM	PMID17228869	BindingDB,ChEMBL

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