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	Cavia porcellus (Guinea pig)
Gene	TACR3
Synonym	Neurokinin B receptor NK-3 receptor NK-3R NKR Tachykinin receptor 3
Disease	N/A for non-human GPCRs
Length	440
Amino acid sequence	MASPAGNLSAWPGWGWPPPAALRNLTSSPAPTASPSPAPSWTPSPRPGPAHPFLQPPWAVALWSLAYGAVVAVAVLGNLVVIWIVLAHKRMRTVTNSFLVNLAFADAAMAALNALVNFIYALHGEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATRIVIGSIWILAFLLAFPQCLYSKIKVMPGRTLCYVQWPEGSRQHFTYHMIVIVLVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYQEQLKAKRKVVKMMIIVVVTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIHVSSYDELELKATRLHPMRQSSLYTVTRMESMSVVFDSNDGDSARSSHQKRGTTRDVGSNVCSRRNSKSTSTTASFVSSSHMSVEEGS
UniProt	P30098
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	CHEMBL3799
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL567849
Molecular formula	C28H33Cl2F4N3O2
IUPAC name	4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide
Molecular weight	590.485
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	5.9
Synonyms	BDBM50299469 SCHEMBL296171 4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethylbutyramide
Inchi Key	JMEKLKBPAWJBOV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
PubChem CID	25222441
ChEMBL	CHEMBL567849
IUPHAR	N/A
BindingDB	50299469
DrugBank	N/A
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
Kd	14.79 nM	PMID19817444	BindingDB,ChEMBL
Ki	2.7 nM	PMID19817444	BindingDB,ChEMBL
Ki	3.5 nM	PMID19817444	BindingDB,ChEMBL

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