Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Neuromedin-K receptor
Species	Rattus norvegicus (Rat)
Gene	Tacr3
Synonym	Tac3r SP-N receptor Nmkr NKR NK3 receptor NK-3R NK-3 receptor neuromedin K receptor neurokinin beta receptor Neurokinin B receptor Tachykinin receptor 3 [ Show all ]
Disease	N/A for non-human GPCRs
Length	452
Amino acid sequence	MASVPRGENWTDGTVEVGTHTGNLSSALGVTEWLALQAGNFSSALGLPATTQAPSQVRANLTNQFVQPSWRIALWSLAYGLVVAVAVFGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASVAAFNTLINFIYGLHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKIKVMPGRTLCYVQWPEGPKQHFTYHIIVIILVYCFPLLIMGVTYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVVTFAICWLPYHVYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIQVSSYDELELKTTRFHPTRQSSLYTVSRMESVTVLFDPNDGDPTKSSRKKRAVPRDPSANGCSHRGSKSASTTSSFISSPYTSVDEYS
UniProt	P16177
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3154
IUPHAR	362
DrugBank	N/A

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-(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 (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] [ 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
Ki	39.8107 - 50.1187 nM	PMID11226387	IUPHAR
Ki	190.0 nM	PMID21376585	BindingDB,ChEMBL
Ki	193.0 nM	PMID25738882	BindingDB,ChEMBL
Ki	199.53 nM	PMID25738882	ChEMBL
Ki	200.0 nM	PMID25738882	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417