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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	Osanetant
Molecular formula	C35H41Cl2N3O2
IUPAC name	N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
Molecular weight	606.632
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	7.0
Synonyms	BDBM50291261 FT-0689956 MolPort-006-170-013 NCGC00263110-01 SMR004701389 UNII-K7G81N94DT AC1Q3O5K CHEMBL346178 I06-1312 n-(1-{3-[(3r)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl}-4-phenylpiperidin-4-yl)-n-methylacetamide Osanetant [INN] SR-142,801 [3H]SR142,801 AN-16905 LS-187093 N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)-3-piperidyl]propyl]-4-phenyl-4-piperidyl]-N-methyl-acetamide SB-236984 SR-142806 (S)-(+)-N-((3-[1-Benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]prop-1-yl)-4-phenylpiperidin-4-yl)-N-methylacetamine BRD-K15646852-001-01-5 GTPL2110 N-(1-(3-((3R)-1-benzoyl-3-(3,4-dichlorophenyl)-3-piperidinyl)propyl)-4-phenyl-4-piperidinyl)-N-methylacetamide NCGC00263110-02 SR 142,806 ZINC3935475 Acetamide, N-(1-(3-(1-benzoyl-3-(3,4-dichlorophenyl)-3-piperidinyl)propyl)-4-phenyl-4-piperidinyl)-N-methyl-, (R)- D0IP6X K7G81N94DT N-(1-{3-[(R)-1-Benzoyl-3-(3,4-dichloro-phenyl)-piperidin-3-yl]-propyl}-4-phenyl-piperidin-4-yl)-N-methyl-acetamide PDSP1_001495 SR-14280 [3H]SR142801 BCP9001032 DB04872 MLS006010325 N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide SCHEMBL119440 SR142801 160492-56-8 GTPL3480 N-(1-(3-((R)-1-Benzoyl-3-(3,4-dichlorophenyl)-3-piperidyl)propyl)-4-phenyl-4-piperidyl)-N-methylacetamide SR 142801 [3H]osanetant AC1L560J AKOS015895948 D0M7DJ LS-185126 N-[1-[3-[(3R)-1-(benzoyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide PDSP2_001479 SR-142801 [ Show all ]
Inchi Key	DZOJBGLFWINFBF-UMSFTDKQSA-N
Inchi ID	InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
PubChem CID	219077
ChEMBL	CHEMBL346178
IUPHAR	2110
BindingDB	50291261
DrugBank	DB04872
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
	N/A	N/A	DrugBank
IC50	0.21 nM	Bioorg. Med. Chem. Lett., (1995) 5:16:1773	ChEMBL
IC50	0.21 nM	N/A	BindingDB
IC50	0.8 nM	Bioorg. Med. Chem. Lett., (1997) 7:5:555	ChEMBL
IC50	0.8 nM	N/A	BindingDB
IC50	10.0 - 12.0 nM	PMID7476898	IUPHAR
Kb	2.0 nM	PMID10090788	ChEMBL
Kd	0.2 nM	PMID19817444	BindingDB,ChEMBL
Kd	0.2 nM	PMID22574973	BindingDB
Kd	0.22 nM	PMID19817444	BindingDB,ChEMBL
Kd	18.62 nM	PMID19817444, PMID22574973	BindingDB,ChEMBL
Ki	0.1995 nM	PMID24374277	ChEMBL
Ki	0.199526 - 3.98108 nM	PMID8702757, PMID9190866, PMID12206858, PMID9042606, PMID11226387, PMID11757797, PMID7616392, PMID7476898, PMID7830490	IUPHAR
Ki	0.2 nM	PMID24374277	BindingDB
Ki	0.5 nM	PMID19817444	BindingDB,ChEMBL
Ki	0.6 nM	PMID22574973	BindingDB,ChEMBL
Ki	1.2 nM	PMID10090788, PMID8691422	BindingDB,ChEMBL
Ki	1.585 nM	PMID25738882	ChEMBL
Ki	1.6 nM	PMID25738882	BindingDB
Ki	1.9 nM	PMID21376585	BindingDB,ChEMBL
Ks	1.0 nM	PMID21047106	ChEMBL
T1/2	0.06683 hr	PMID19817444	ChEMBL
T1/2	0.1683 hr	PMID19817444	ChEMBL