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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	B2 bradykinin receptor
Species	Homo sapiens (Human)
Gene	BDKRB2
Synonym	B2R B2BRA BK-2 receptor B2BKR B2 receptor BK2R bradykinin receptor [ Show all ]
Disease	Unspecified Cancer Hereditary angioedema Inflammatory disease Osteoarthritis Pain Rhinitis Septic shock Traumatic brain injury Brain cancer Asthma [ Show all ]
Length	391
Amino acid sequence	MFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
UniProt	P30411
Protein Data Bank	N/A
GPCR-HGmod model	P30411
3D structure model	This predicted structure model is from GPCR-EXP P30411.
BioLiP	N/A
Therapeutic Target Database	T23714
ChEMBL	CHEMBL3157
IUPHAR	42
DrugBank	BE0003513

Ligand

Name	Icatibant
Molecular formula	C59H89N19O13S
IUPAC name	(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight	1304.54
Hydrogen bond acceptor	18
Hydrogen bond donor	15
XlogP	-6.4
Synonyms	138614-30-9 (acetate) C59H89N19O13S Hoe-140 Icatibant [INN:BAN] CS-3381 HOE140;HOE 140;HOE-140 UNII-7PG89G35Q7 130308-48-4 BDBM50403371 HOE 140 3729AH HOE-140 (Icatibant) JE 049 7PG89G35Q7 D-Arg-L-Arg-L-Pro-L-Hyp-Gly-L-(2-thienyl)Ala-L-Ser-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2\|A,3\|A,7a\|A)-octahydro-1H-indole-2-carbonyl-L-Arg Hoechst 140 138614-30-9 BDBM50406750 HOE 140, >=94% Icatibant acetate CHEMBL2028850 HOE140 L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl- AC1OCF3T Firazyr HY-17446 [ Show all ]
Inchi Key	QURWXBZNHXJZBE-SKXRKSCCSA-N
Inchi ID	InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
PubChem CID	6918173
ChEMBL	CHEMBL2028850
IUPHAR	N/A
BindingDB	50406750, 50403371
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
IC50	0.09 nM	PMID15027853, PMID9767642, PMID9767643	BindingDB
IC50	0.49 nM	PMID15027853, PMID9767643	BindingDB,ChEMBL
IC50	0.49 nM	PMID9767643	BindingDB
IC50	3.3 nM	PMID9767642, PMID9767643	ChEMBL
Kd	0.2818 nM	PMID16504505	ChEMBL
Kd	0.282 nM	PMID16504505	BindingDB
Kd	0.912 nM	, Bioorg. Med. Chem. Lett., (1994) 4:6:781	BindingDB,ChEMBL
Ki	0.02512 nM	PMID16504505	ChEMBL
Ki	0.06 nM	PMID10514289	BindingDB,ChEMBL
Ki	0.064 nM	PMID10514288	BindingDB,ChEMBL
Ki	0.182 nM	PMID8691478	ChEMBL

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