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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	MEN-11558
Molecular formula	C33H35N5O4
IUPAC name	(2S,5S,8R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight	565.674
Hydrogen bond acceptor	4
Hydrogen bond donor	5
XlogP	3.3
Synonyms	CHEMBL435324 BDBM50404020
Inchi Key	PRRYSNSLFNBYDL-IGBKUBFESA-N
Inchi ID	InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1
PubChem CID	9829402
ChEMBL	CHEMBL435324
IUPHAR	N/A
BindingDB	50404020
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Parameter	Value	Reference	Database source
Kd	1.3 -	PMID11063600	ChEMBL
Kd	2.7 -	PMID11063600	ChEMBL
Kd	3.6 -	PMID11063600	ChEMBL
Kd	10.0 -	PMID11063600	ChEMBL
Kd	34.0 -	PMID11063600	ChEMBL
Kd	48.0 -	PMID11063600	ChEMBL
Kd	208.0 -	PMID11063600	ChEMBL
Kd	1960.0 -	PMID11063600	ChEMBL
KD/Ki	<10000.0 nM	PMID12139452	ChEMBL
KD/Ki	0.76 nM	PMID12139452	ChEMBL
KD/Ki	0.8 nM	PMID12139452	ChEMBL
KD/Ki	1.6 nM	PMID12139452	ChEMBL
KD/Ki	2.5 nM	PMID12139452	ChEMBL
KD/Ki	3.5 nM	PMID12139452	ChEMBL
KD/Ki	3.6 nM	PMID12139452	ChEMBL
KD/Ki	4.4 nM	PMID12139452	ChEMBL
KD/Ki	5.2 nM	PMID12139452	ChEMBL
KD/Ki	5.8 nM	PMID12139452	ChEMBL
KD/Ki	5.9 nM	PMID12139452	ChEMBL
KD/Ki	6.5 nM	PMID12139452	ChEMBL
KD/Ki	6.8 nM	PMID12139452	ChEMBL
KD/Ki	6.9 nM	PMID12139452	ChEMBL
KD/Ki	10.1 nM	PMID12139452	ChEMBL
KD/Ki	12.6 nM	PMID12139452	ChEMBL
KD/Ki	13.6 nM	PMID12139452	ChEMBL
KD/Ki	14.1 nM	PMID12139452	ChEMBL
KD/Ki	19.9 nM	PMID12139452	ChEMBL
KD/Ki	23.0 nM	PMID12139452	ChEMBL
KD/Ki	34.0 nM	PMID12139452	ChEMBL
KD/Ki	80.0 nM	PMID12139452	ChEMBL
KD/Ki	1070.0 nM	PMID12139452	ChEMBL
Ki	1.995 nM	PMID11063600, PMID15615542, PMID12270180, PMID11844703, PMID12139452	ChEMBL
Ki	2.0 nM	PMID11844703	BindingDB
pKb	7.6 -	PMID11063600	ChEMBL