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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	CHEMBL216618
Molecular formula	C49H69N15O12S
IUPAC name	2-[(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
Molecular weight	1092.24
Hydrogen bond acceptor	16
Hydrogen bond donor	13
XlogP	-5.6
Synonyms	D00FAE H-DArg-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-OH(JMV1638) JMV 1638 BDBM50089309
Inchi Key	BBKUNIDRTSPPPW-XBNUIVHSSA-N
Inchi ID	InChI=1S/C49H69N15O12S/c50-30(10-5-15-55-48(51)52)41(70)58-31(11-6-16-56-49(53)54)45(74)62-17-7-13-35(62)47(76)63-22-29(66)20-36(63)43(72)57-21-38(67)61-40(28-18-26-8-1-2-9-27(26)19-28)44(73)59-32(24-65)42(71)60-33-25-77-37-14-4-3-12-34(37)64(46(33)75)23-39(68)69/h1-4,8-9,12,14,28-33,35-36,40,65-66H,5-7,10-11,13,15-25,50H2,(H,57,72)(H,58,70)(H,59,73)(H,60,71)(H,61,67)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t29?,30?,31-,32+,33-,35+,36+,40?/m1/s1
PubChem CID	44316621
ChEMBL	CHEMBL216618
IUPHAR	N/A
BindingDB	50089309
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	5.6 nM	PMID10882364	BindingDB,ChEMBL

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