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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	CHEMBL1083873
Molecular formula	C36H44N4O2S2
IUPAC name	6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Molecular weight	628.894
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	7.1
Synonyms	BDBM50415940
Inchi Key	GFOLTSIILMYURY-PMERELPUSA-N
Inchi ID	InChI=1S/C36H44N4O2S2/c1-27-13-14-29-25-33(44-32(29)23-27)34(41)38-36(15-5-6-16-36)35(42)37-30(24-28-9-3-2-4-10-28)11-7-17-39-18-20-40(21-19-39)26-31-12-8-22-43-31/h2-4,8-10,12-14,22-23,25,30H,5-7,11,15-21,24,26H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1
PubChem CID	46237301
ChEMBL	CHEMBL1083873
IUPHAR	N/A
BindingDB	50415940
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	0.158 nM	PMID20408549	BindingDB
Ki	0.1585 nM	PMID20408549	ChEMBL

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