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GLASS

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

Name	Substance-K receptor
Species	Homo sapiens (Human)
Gene	TACR2
Synonym	NK2 receptor Neurokinin A receptor Tachykinin receptor 2 TAC2R Substance K receptor SP-E receptor SKR Neurokinin B receptor NK-2 receptor NKNAR NK-2R [ Show all ]
Disease	Urinary incontinence Pain Unspecified Irritable bowel syndrome with diarrhoea Irritable bowel syndrome Infantile colics; Postoperative ileus Depression; Anxiety Depression; Acute or chronic pain; Anxiety disorders; Urinary incontinence Chronic obstructive pulmonary disease Asthma Anxiety disorder [ Show all ]
Length	398
Amino acid sequence	MGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
UniProt	P21452
Protein Data Bank	N/A
GPCR-HGmod model	P21452
3D structure model	This predicted structure model is from GPCR-EXP P21452.
BioLiP	N/A
Therapeutic Target Database	T52790
ChEMBL	CHEMBL2327
IUPHAR	361
DrugBank	BE0002222

Ligand

Name	CHEMBL98977
Molecular formula	C18H21ClN6O
IUPAC name	N-(4-chlorophenyl)-2-morpholin-4-yl-8-propan-2-yl-7H-purin-6-amine
Molecular weight	372.857
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.8
Synonyms	BDBM50285955 (4-Chloro-phenyl)-(8-isopropyl-2-morpholin-4-yl-9H-purin-6-yl)-amine
Inchi Key	AKSUWOQEYUZANW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H21ClN6O/c1-11(2)15-21-14-16(20-13-5-3-12(19)4-6-13)23-18(24-17(14)22-15)25-7-9-26-10-8-25/h3-6,11H,7-10H2,1-2H3,(H2,20,21,22,23,24)
PubChem CID	10022196
ChEMBL	CHEMBL98977
IUPHAR	N/A
BindingDB	50285955
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3070.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:23:2879	BindingDB,ChEMBL

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