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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	Talnetant
Molecular formula	C25H22N2O2
IUPAC name	3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Molecular weight	382.463
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	5.7
Synonyms	(S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid ((S)-1-phenyl-propyl)-amide AKOS024458283 CZ3T9T146K N-((S)-alpha-Ethylbenzyl)-3-hydroxy-2-phenylcinchoninamide SCHEMBL74220 (-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 174636-32-9 4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-(1-phenylpropyl)-, (S)- BIAVGWDGIJKWRM-FQEVSTJZSA-N FT-0700462 SB 223412 Talnetant [INN] (S)-(-)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenyl-4-quinoline carboxamide 3-hydroxy-2-phenyl-n-[(1S)-1-phenylpropyl]-4-quinolinecarboxamide CJ-05289 KS-000000JS SB-223412 ZINC1543566 (S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide API0009256 D0K5HI N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide (-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline4-carboxamide 4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]- GTPL2132 SB-223,412 Talnetant, >=98% (HPLC) (S)-(-)-N-(alpha-ethylbenzyl)-3-hydroxy-2phenyl-4-quinoline carboxamide 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide AC1NSKLU CS-1638 MolPort-035-758-899 SB223412 174636-26-1 4-Quinolinecaeboxamide, 3-hydroxy-2-phenyl-N-((1S)-1-phenylpropyl)- BDBM50051293 EX-A894 NCGC00370774-02 Talnetant (SB 223412) (-)-3-Hydroxy-2-phenyl-N-[1(S)-phenylpropyl]quinoline-4-carboxamide 3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide 4080AH CHEMBL10188 HY-14552 SB-2234 UNII-CZ3T9T146K [ Show all ]
Inchi Key	BIAVGWDGIJKWRM-FQEVSTJZSA-N
Inchi ID	InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
PubChem CID	5311424
ChEMBL	CHEMBL10188
IUPHAR	2132
BindingDB	50051293
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.4 nM	PMID16950620	BindingDB,ChEMBL
IC50	6.1 nM	PMID21047106	BindingDB,ChEMBL
IC50	8.4 nM	PMID27298001	BindingDB,ChEMBL
IC50	16.6 nM	PMID21047106	BindingDB,ChEMBL
Kb	3.0 nM	PMID8691422	ChEMBL
Kd	5.75 nM	PMID19817444, PMID22574973	BindingDB
Kd	5.754 nM	PMID19817444, PMID22574973	ChEMBL
Ki	1.0 nM	PMID9190866, PMID8691422	BindingDB,ChEMBL
Ki	1.0 - 39.8107 nM	PMID9190866, PMID15265501, PMID11226387, PMID8691422	IUPHAR
Ki	1.4 nM	PMID11356103	BindingDB,ChEMBL
Ki	1.995 nM	PMID24374277	ChEMBL
Ki	2.0 nM	PMID24374277	BindingDB
Ki	2.51 nM	PMID21047106	BindingDB
Ki	3.0 nM	PMID19817444	BindingDB,ChEMBL
Ki	3.6 nM	PMID22574973	BindingDB,ChEMBL
Ki	7.4 nM	PMID21376585	BindingDB,ChEMBL
Ki	7.9 nM	PMID25738882	BindingDB
Ki	7.943 nM	PMID25738882	ChEMBL
Ki	254.0 nM	PMID10090788	BindingDB,ChEMBL
Occ90	75.0 mg kg-1	PMID16950620	ChEMBL