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	Substance-K receptor
Species	Mus musculus (Mouse)
Gene	Tacr2
Synonym	TAC2R Substance K receptor SP-E receptor SKR NKNAR NK2 receptor NK-2R NK-2 receptor Neurokinin B receptor neurokinin A receptor Tachykinin receptor 2 [ Show all ]
Disease	N/A for non-human GPCRs
Length	384
Amino acid sequence	MGAHASVTDTNILSGLESNATGVTAFSMPGWQLALWATAYLALVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFIYASHNIWYFGSTFCYFQNLFPVTAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAVIWLVALALASPQCFYSTITVDQGATKCVVAWPNDNGGKMLLLYHLVVFVLIYFLPLVVMFAAYSVIGLTLWKRAVPRHQAHGANLRHLQAKKKFVKAMVLVVVTFAICWLPYHLYFILGTFQEDIYYRKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWGTPTEEDRLELTHTPSISRRVNRCHTKETLFMTGDMTHSEATNGQVGGPQDGEPAGP
UniProt	P30549
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	CHEMBL2813
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL553451
Molecular formula	C38H47Cl2N5O5
IUPAC name	[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
Molecular weight	724.724
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	5.0
Synonyms	BDBM50290313 (1''-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-2'',3'',5'',6''-tetrahydro-1''H-[3,4'']bipyridinyl-4''-yl)-(4-methyl-piperazin-1-yl)-methanone; hydrochloride CHEMBL1194867
Inchi Key	IVVCZKUEEUXLCC-QNGWXLTQSA-N
Inchi ID	InChI=1S/C38H47Cl2N5O5/c1-42-18-20-44(21-19-42)36(47)38(29-6-5-13-41-25-29)11-15-43(16-12-38)14-9-37(28-7-8-30(39)31(40)24-28)10-17-45(26-37)35(46)27-22-32(48-2)34(50-4)33(23-27)49-3/h5-8,13,22-25H,9-12,14-21,26H2,1-4H3/t37-/m0/s1
PubChem CID	44319084
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50290313
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4.5 nM	N/A	BindingDB

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