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GLASS

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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	PEXACERFONT
Molecular formula	C18H24N6O
IUPAC name	N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Molecular weight	340.431
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.8
Synonyms	HY-12127 UNII-LF1VBG4ZUK Pexacerfont (USAN/INN) 8-(6-Methoxy-2-methylpyridin-3-yl)-2,7-dimethyl-N-((1R)-1-methylpropyl)pyrazolo(1,5-a)-1,3,5-triazin-4-amine CS-6630 DB12572 Pyrazolo[1,5-a]-1,3,5-triazine, 13-15 BMS-562086 LF1VBG4ZUK CHEMBL482950 Pexacerfont [USAN:INN] BDBM29490 D0ZM5O DTXSID60196675 SCHEMBL5235999 BMS562086;BMS 562086;BMS-562086 459856-18-9 CRF1 ANTAGONIST Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-((1R)-1-methylpropyl)- BMS 562086 D10022 [ Show all ]
Inchi Key	LBWQSAZEYIZZCE-SNVBAGLBSA-N
Inchi ID	InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
PubChem CID	9884366
ChEMBL	CHEMBL482950
IUPHAR	N/A
BindingDB	29490
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	80.0 %	PMID19361209	ChEMBL
IC50	4900.0 nM	PMID19361209	ChEMBL

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