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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	CHEMBL189123
Molecular formula	C27H25Cl2N5O4S
IUPAC name	2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
Molecular weight	586.488
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	3.1
Synonyms	2-[(R)-1-(3,4-Dichloro-benzenesulfonyl)-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl]-N-{2-[4-(4,5-dihydro-1H-imidazol-2-yl)-phenyl]-ethyl}-acetamide D04WHO (R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-2-(1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide 4-(3,4-Dichlorophenylsulfonyl)-3,4-dihydro-3beta-[2-[[2-[4-(4,5-dihydro-1H-imidazole-2-yl)phenyl]ethyl]amino]-2-oxoethyl]quinoxaline-2(1H)-one GTPL665 BDBM50156455 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide compound 11 [PMID: 12812482] SCHEMBL4788371 [ Show all ]
Inchi Key	HYJYRDCPGUEYND-XMMPIXPASA-N
Inchi ID	InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
PubChem CID	9916412
ChEMBL	CHEMBL189123
IUPHAR	665
BindingDB	50156455
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.18 nM	PMID20369879, PMID18674903	BindingDB,ChEMBL
Ki	0.0078 nM	PMID16529929	BindingDB,ChEMBL
Ki	0.03 nM	PMID15546726	BindingDB,ChEMBL
Ki	0.0316228 nM	PMID12812482	IUPHAR
Ki	0.034 nM	PMID16529929, PMID20369879, PMID18674903, PMID22483585	BindingDB,ChEMBL
Ki	0.038 nM	PMID16529929	BindingDB,ChEMBL
Ki	0.049 nM	PMID16529929	BindingDB,ChEMBL
Ki	0.89 nM	PMID16529929	BindingDB,ChEMBL

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