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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	CHEMBL350596
Molecular formula	C43H51N7O10
IUPAC name	N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,5R,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetamide
Molecular weight	825.92
Hydrogen bond acceptor	10
Hydrogen bond donor	10
XlogP	0.5
Synonyms	BDBM50404026
Inchi Key	AZBUIEHDNPTGAM-STWJSEDVSA-N
Inchi ID	InChI=1S/C43H51N7O10/c1-24(52)46-37-39(56)38(55)34(23-51)60-43(37)50-36(54)20-27-19-35(53)48-33(18-28-21-44-31-15-9-8-14-30(28)31)42(59)49-32(17-26-12-6-3-7-13-26)41(58)47-29(22-45-40(27)57)16-25-10-4-2-5-11-25/h2-15,21,27,29,32-34,37-39,43-44,51,55-56H,16-20,22-23H2,1H3,(H,45,57)(H,46,52)(H,47,58)(H,48,53)(H,49,59)(H,50,54)/t27-,29-,32-,33+,34?,37?,38?,39?,43?/m1/s1
PubChem CID	44374622
ChEMBL	CHEMBL350596
IUPHAR	N/A
BindingDB	50404026
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	6.3 nM	PMID11844703	BindingDB
Ki	6.31 nM	PMID11844703	ChEMBL

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