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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	CHEMBL1083864
Molecular formula	C37H49N3O4S
IUPAC name	6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Molecular weight	631.876
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	6.6
Synonyms	BDBM50415948
Inchi Key	GKBYIGLMXLDHBX-JGCGQSQUSA-N
Inchi ID	InChI=1S/C37H49N3O4S/c1-27-9-10-31-23-34(45-33(31)21-27)35(41)39-37(15-5-6-16-37)36(42)38-32(22-28-7-3-2-4-8-28)26-44-25-30-11-17-40(18-12-30)24-29-13-19-43-20-14-29/h2-4,7-10,21,23,29-30,32H,5-6,11-20,22,24-26H2,1H3,(H,38,42)(H,39,41)/t32-/m1/s1
PubChem CID	46237037
ChEMBL	CHEMBL1083864
IUPHAR	N/A
BindingDB	50415948
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
Ki	0.631 nM	PMID20408549	BindingDB,ChEMBL

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