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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL3350763
Molecular formula	C57H80N20O13S
IUPAC name	(2R)-2-[[2-[3-[[(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]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight	1285.45
Hydrogen bond acceptor	19
Hydrogen bond donor	16
XlogP	-6.5
Synonyms	N/A
Inchi Key	CPACMRSWYNTECZ-AEEJWFFFSA-N
Inchi ID	InChI=1S/C57H80N20O13S/c58-35(15-6-20-65-55(59)60)47(82)71-36(16-7-21-66-56(61)62)51(86)75-23-9-19-41(75)52(87)76-28-32(79)25-42(76)50(85)68-27-43(80)70-38(26-33-13-10-24-91-33)48(83)72-39(30-78)49(84)74-46-53(88)77(29-44(81)69-37(54(89)90)17-8-22-67-57(63)64)40-18-5-4-14-34(40)45(73-46)31-11-2-1-3-12-31/h1-5,10-14,18,24,32,35-39,41-42,46,78-79H,6-9,15-17,19-23,25-30,58H2,(H,68,85)(H,69,81)(H,70,80)(H,71,82)(H,72,83)(H,74,84)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t32-,35-,36+,37-,38+,39+,41+,42+,46?/m1/s1
PubChem CID	118719116
ChEMBL	CHEMBL3350763
IUPHAR	N/A
BindingDB	N/A
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	86.0 nM	PMID10514289	ChEMBL
Ki	1040.0 nM	PMID10514289	ChEMBL

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