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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	CHEMBL3736313
Molecular formula	C40H56N8O11S
IUPAC name	(3S)-3-amino-4-[[(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]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight	856.993
Hydrogen bond acceptor	13
Hydrogen bond donor	9
XlogP	-2.0
Synonyms	NCGC00167286-01
Inchi Key	AROLDLHQISJYPT-HPMAGDRPSA-N
Inchi ID	InChI=1S/C40H56N8O11S/c1-23(2)17-28(37(56)45-27(35(42)54)15-16-60-4)44-32(49)22-43-39(58)31(19-25-13-9-6-10-14-25)48(3)40(59)30(18-24-11-7-5-8-12-24)47-38(57)29(21-34(52)53)46-36(55)26(41)20-33(50)51/h5-14,23,26-31H,15-22,41H2,1-4H3,(H2,42,54)(H,43,58)(H,44,49)(H,45,56)(H,46,55)(H,47,57)(H,50,51)(H,52,53)/t26-,27-,28-,29-,30-,31-/m0/s1
PubChem CID	10350626
ChEMBL	CHEMBL3736313
IUPHAR	N/A
BindingDB	N/A
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	0.063 nM	MedChemComm, (2015) 6:3:469	ChEMBL
IC50	175.0 nM	MedChemComm, (2015) 6:3:469	ChEMBL

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