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	Mus musculus (Mouse)
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	MASVPTGENWTDGTAGVGSHTGNLSAALGITEWLALQAGNFSSALGLPVTSQAPSQVRANLTNQFVQPSWRIALWSLAYGLVVAVAVFGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASVAAFNTLVNFIYGVHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKIKVMPGRTLCYVQWPEGPKQHFTYHIIVIILVYCFPLLIMGVTYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVVTFAICWLPYHVYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIQVSSYDELELKTTRFHPTRQSSLYTVSRMESVTVLYDPSEGDPAKSSRKKRAVPRDPSANGCSHREFKSASTTSSFISSPYTSVDEYS
UniProt	P47937
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	N/A
IUPHAR	362
DrugBank	N/A

Ligand

Name	GR 113808
Molecular formula	C19H27N3O4S
IUPAC name	[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate
Molecular weight	393.502
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	1.7
Synonyms	PDSP2_000829 SR-01000075757-3 [3H] GR 113808 (1-{2-[(methylsulfonyl)amino]ethyl}piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate CCG-204377 G 5918 HMS3260J06 LS-173222 NCGC00015477-05 NCGC00025110-03 RT-013114 UNII-ZT350OYT3I 1-methyl-1H-indole-3-carboxylicacid,[1-[2-[(methylsulfonyl)amino]ethyl]-4-piperidinyl]methylester AKOS024456527 CHEMBL33884 GR-113,808 J-007977 MolPort-003-941-514 PDSP1_001621 SR-01000075757 [1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methylindole-3-carboxylate (1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate 1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester BN0621 DTXSID40162772 GTPL247 Lopac0_000282 NCGC00015477-03 NCGC00025110-01 PDSP2_001605 Tocris-1322 [3H]GR113808 3H-GR113808 CHEBI:73380 HMS3267N17 MFCD00912901 NCGC00260967-01 SCHEMBL1502039 ZINC598220 1-[2-[(Methylsulfonyl)-amino]ethyl]-4-piperidinyl]methyl 1-methyl-1H-indole-3-carboxylate B6688 CTK8E9846 GR-113808 L000649 NCGC00015477-01 PDSP1_001699 SR-01000075757-1 [1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate (1-(2-(Methylsulfonylamino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate BRD-K49945136-001-03-5 EU-0100282 HMS2233H10 LP00282 NCGC00015477-04 NCGC00025110-02 PDSP2_001682 Tox21_500282 1-Methyl-1H-indole-3-carboxylic acid, [1-[2-[(methylsulfonyl)amino]ethyl]-4-piperidinyl]methyl ester AC1L3OP5 GR 113808, >=98% (HPLC), solid HMS3374F10 MLS000862181 PDSP1_000842 SMR000326944 ZT350OYT3I 144625-51-4 BDBM29525 D08JLW GR113808 Lopac-G-5918 NCGC00015477-02 [ Show all ]
Inchi Key	MOZPSIXKYJUTKI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
PubChem CID	119376
ChEMBL	CHEMBL33884
IUPHAR	247
BindingDB	29525
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID8012715	BindingDB

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