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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Neuromedin-K receptor
Species	Homo sapiens (Human)
Gene	TACR3
Synonym	SP-N receptor Tac3r Nmkr NKR NK3 receptor NK-3R NK-3 receptor neuromedin K receptor neurokinin beta receptor Neurokinin B receptor Tachykinin receptor 3 [ Show all ]
Disease	Schizophrenia Schizophrenia; Schizoaffective disorders Psychotic disorders Psychiatric disorder Irritable bowel syndrome Depression Central nervous system disease Asthma [ Show all ]
Length	465
Amino acid sequence	MATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS
UniProt	P29371
Protein Data Bank	N/A
GPCR-HGmod model	P29371
3D structure model	This predicted structure model is from GPCR-EXP P29371.
BioLiP	N/A
Therapeutic Target Database	T29683
ChEMBL	CHEMBL4429
IUPHAR	362
DrugBank	BE0002371

Ligand

Name	Neurokinin B
Molecular formula	C55H79N13O14S2
IUPAC name	(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight	1210.43
Hydrogen bond acceptor	18
Hydrogen bond donor	14
XlogP	-1.6
Synonyms	GTPL2090 Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 NKB C16098 CHEMBL437797 Tachykinin-3 AC1NSKET Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2(Neurokinin B) SR-05000014260 CHEBI:80312 D07NNN AKOS024456682 Neurokinin B (human, porcine) (NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 BDBM50079412 SR-05000014260-1 86933-75-7 [ Show all ]
Inchi Key	NHXYSAFTNPANFK-HDMCBQFHSA-N
Inchi ID	InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
PubChem CID	5311312
ChEMBL	CHEMBL437797
IUPHAR	2090
BindingDB	50079412
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	4.0 nM	PMID1312036, PMID2176308	IUPHAR
EC50	6.0 nM	PMID9871763	BindingDB,ChEMBL
IC50	2.0 nM	PMID8648606	BindingDB
IC50	3.0 nM	PMID9871763	BindingDB,ChEMBL
IC50	9.7 nM	PMID8648606	ChEMBL
IC50	10.0 nM	, Bioorg. Med. Chem. Lett., (1994) 4:14:1679, Bioorg. Med. Chem. Lett., (1995) 5:16:1773	BindingDB,ChEMBL
IC50	76.0 nM	PMID23473945	BindingDB,ChEMBL
Ki	0.630957 - 19.9526 nM	PMID9190866, PMID11226387	IUPHAR
Ki	0.7943 nM	PMID25738882	ChEMBL
Ki	0.794328 nM	PMID25738882	BindingDB

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