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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	Saredutant
Molecular formula	C31H35Cl2N3O2
IUPAC name	N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
Molecular weight	552.54
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	5.9
Synonyms	N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide SCHEMBL185911 SR-489686 [3H]SR48,968 125S414 BDBM50071484 GTPL3481 PDSP1_000659 SR 48968 SR48968C N-((S)-beta-(2-(4-Acetamido-4-phenylpiperidino)ethyl)-3,4-dichlorophenethyl)-N-methylbenzamide Saredutant [INN] SR-48965 [3H]-SR49868 AC1L2XTE D05WJQ N-[(R)-4-(4-Acetylamino-4-phenyl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide SR 48,968 SR-48968C [3H]SR48968 142001-63-6 Benzamide, N-((2S)-4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl- DTXSID00161923 HY-106910 PDSP2_000650 SR 48968C UNII-720U2QK8I5 CHEMBL308148 N-[(2S)-4-(4-acetamido-4-phenyl-1-piperidyl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-benzamide SB19660 SR-48968 [3H]saredutant (S)-N-Methyl-N(4-(4-acetylamino-4-phenylpiperidino)-2-(3,4-dichlorophenyl)butyl)benzamide AN-5342 D0B9KT N-[(S)-4-(4-Acetylamino-4-phenyl-piperidin-1-yl)-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide SR 48965 SR48968 Benzamide, N-(4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl-, (S)- GTPL2111 LS-25204 SR-48,968 ZINC3927605 720U2QK8I5 CS-0026895 [ Show all ]
Inchi Key	PGKXDIMONUAMFR-AREMUKBSSA-N
Inchi ID	InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
PubChem CID	104974
ChEMBL	CHEMBL308148
IUPHAR	3481, 2111
BindingDB	50071484
DrugBank	DB06660
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	350.0 nM	PMID8117304	IUPHAR
Ki	630.957 - 1995.26 nM	PMID9190866, PMID12206858	IUPHAR

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