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	125989-12-0
Molecular formula	C38H50N8O7S
IUPAC name	3-[(2S,5S,8S,14S,17S)-8-benzyl-5-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide
Molecular weight	762.927
Hydrogen bond acceptor	8
Hydrogen bond donor	8
XlogP	2.2
Synonyms	cyclo-[Gln-Trp-Phe-Gly-Leu-Met] L-659,877 Synthetic >98% nk2 tachykinin recept ZINC150344795 cyclo(Met-Gln-Trp-Phe-Gly-Leu) cyclo[Gln-Trp-Phe-Gly-Leu-Met] L-659,877, >95%, powder cyclo-(-Gln6-Trp7-Phe8-Gly9-Leu10-Met11-) L-659,877 L-659877 CHEMBL3349620 [ Show all ]
Inchi Key	HOUZPIDCIQWWLS-QKUYTOGTSA-N
Inchi ID	InChI=1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28-,29-,30-,31-/m0/s1
PubChem CID	9875437
ChEMBL	CHEMBL3349620
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Kd	7943.28 nM	PMID7678430	ChEMBL

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