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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	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	CHEMBL2113739
Molecular formula	C29H24F7N3O3
IUPAC name	3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
Molecular weight	595.518
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	5.9
Synonyms	BDBM50403918
Inchi Key	AZDSYYOXSFTNRY-HSZRJFAPSA-N
Inchi ID	InChI=1S/C29H24F7N3O3/c1-39(27(42)18-12-19(28(31,32)33)15-20(13-18)29(34,35)36)24-14-17(7-10-22(24)16-5-8-21(30)9-6-16)25(40)38-23-4-2-3-11-37-26(23)41/h5-10,12-15,23H,2-4,11H2,1H3,(H,37,41)(H,38,40)/t23-/m1/s1
PubChem CID	71450941
ChEMBL	CHEMBL2113739
IUPHAR	N/A
BindingDB	50403918
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	28.0 nM	PMID12127505	BindingDB,ChEMBL

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