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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	chroman 28
Molecular formula	C34H37N3O4S
IUPAC name	(3R)-3-(naphthalen-2-ylsulfonylamino)-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
Molecular weight	583.747
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	5.2
Synonyms	GTPL664 (R)-3-(naphthalene-7-sulfonamido)-3-phenyl-N-((R)-7-(piperidin-1-ylmethyl)chroman-4-yl)propanamide BDBM50203200 (3R)-3-(naphthalen-2-ylsulfonylamino)-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)chroman-4-yl]propanamide SCHEMBL4136892 D0L3GT (R)-3-(naphthalene-7-sulfonamido)-3-phenyl-N-((R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl)propanamide CHEMBL415848 [ Show all ]
Inchi Key	IQPWKAIEQBOLPJ-ROJLCIKYSA-N
Inchi ID	InChI=1S/C34H37N3O4S/c38-34(35-31-17-20-41-33-21-25(13-16-30(31)33)24-37-18-7-2-8-19-37)23-32(27-10-3-1-4-11-27)36-42(39,40)29-15-14-26-9-5-6-12-28(26)22-29/h1,3-6,9-16,21-22,31-32,36H,2,7-8,17-20,23-24H2,(H,35,38)/t31-,32-/m1/s1
PubChem CID	16108961
ChEMBL	CHEMBL415848
IUPHAR	664
BindingDB	50203200
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.4 nM	PMID17243660	BindingDB,ChEMBL
IC50	3.16228 nM	PMID17243660	IUPHAR
IC50	3.4 nM	PMID17243660, PMID17408249	BindingDB,ChEMBL
Kd	39.81 nM	PMID17243660	BindingDB,ChEMBL
Ki	0.7 nM	PMID17408249	BindingDB,ChEMBL
Ki	0.77 nM	PMID17243660	BindingDB,ChEMBL

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