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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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Go to the ligand page and check other GPCRs which it interacts with.
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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	Safotibant
Molecular formula	C25H34N4O5S
IUPAC name	N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
Molecular weight	502.63
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	1.6
Synonyms	633698-99-4 L022637 Safotibant [INN] LF22-0542 02HU8HWP7U DTXSID20212769 N-(4-(4,5-dihydro-1H-imidazol-2-yl)benzyl)-2-(2-(4-methoxy-N,2,6-trimethylphenylsulfonamido)ethoxy)-N-methylacetamide Acetamide, N-((4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)methyl)-2-(2-(((4-methoxy-2,6-dimethylphenyl)sulfonyl)methylamino)ethoxy)-N-methyl- Lf 22-0542 SCHEMBL1723565 CHEMBL1254771 N-((4-(4,5-Dihydro-1H-imidazol-2-yl)phenyl)methyl)-2-(2-(((4-methoxy-2,6-dimethylphenyl)sulfonyl)methylamino)ethoxy)-N-methylacetamide FOV-2304 BDBM50326708 LF-22-0542 UNII-02HU8HWP7U D06BHG N-((4-(4,5-Dihydro-1H-imidazol-2-yl)phenyl]methyl)-2-(2-((4-methoxy-2,6-dimethylbenzenesulfonyl)(methyl)amino]ethoxy)-N-methylacetamide [ Show all ]
Inchi Key	AMTQCENHQIDBHQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
PubChem CID	11953367
ChEMBL	CHEMBL1254771
IUPHAR	N/A
BindingDB	50326708
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.3 nM	PMID22369198	BindingDB,ChEMBL
Ki	0.35 nM	PMID20369879	BindingDB,ChEMBL
pKb	9.7 -	PMID22369198	ChEMBL

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