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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	GR 94800
Molecular formula	C49H61N9O8
IUPAC name	(2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
Molecular weight	904.082
Hydrogen bond acceptor	8
Hydrogen bond donor	7
XlogP	4.4
Synonyms	(2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide CHEMBL2370064 MFCD00214618 AC1NUPIC GR 94800, >96%, powder Nalpha-Benzoyl-ala-ala-D-trp-phe-D-pro-pro-nle-NH2 Bz-Ala-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH(2) L-Norleucinamide,N-benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl- ZINC150340482 141636-65-9 DTXSID00161781 N-alpha-benzoyl-Ala-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH2 AKOS024456735 GR-94800 PhCO-Ala-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH2 LS-183827 N-alpha-Benzoylalanyl-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide BDBM50048413 L-Norleucinamide, N-benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl- SCHEMBL16353709 [ Show all ]
Inchi Key	CWEISCOCKRHHOU-UJYVDGJVSA-N
Inchi ID	InChI=1S/C49H61N9O8/c1-4-5-21-37(42(50)59)54-47(64)40-23-14-25-57(40)49(66)41-24-15-26-58(41)48(65)39(27-32-16-8-6-9-17-32)56-46(63)38(28-34-29-51-36-22-13-12-20-35(34)36)55-44(61)31(3)52-43(60)30(2)53-45(62)33-18-10-7-11-19-33/h6-13,16-20,22,29-31,37-41,51H,4-5,14-15,21,23-28H2,1-3H3,(H2,50,59)(H,52,60)(H,53,62)(H,54,64)(H,55,61)(H,56,63)/t30-,31-,37-,38+,39-,40-,41+/m0/s1
PubChem CID	5487475
ChEMBL	CHEMBL2370064
IUPHAR	N/A
BindingDB	50048413
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	0.154882 nM	PMID24983484	BindingDB
Ki	0.1549 nM	PMID24983484	ChEMBL

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