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	Cavia porcellus (Guinea pig)
Gene	TACR2
Synonym	Neurokinin A receptor NK-2 receptor NK-2R SKR Tachykinin receptor 2
Disease	N/A for non-human GPCRs
Length	402
Amino acid sequence	MGACVIVTNTNISSGLESNTTGITAFSMPTWQLALWATAYLALVLVAVTGNATVTWIILAHQRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAIDRYMAIVHPFQPRLSAPSTKAVIGGIWLVALALAFPQCFYSTITEDEGATKCVVAWPEDSRDKSLLLYHLVVIVLIYLLPLTVMFVAYSIIGLTLWRRAVPRHQAHGANLRHLQAKKKFVKTMVLVVVTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNRRFRSGFRLAFRCCPWVTPTEEDKLELTHTPSFSLRVNRCHTKEILFMAGDTVPSEATNGQAGGPQDRESVELSSLPGCRAGPSILAKASS
UniProt	Q64077
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	CHEMBL2647
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL398028
Molecular formula	C35H38N4O4S
IUPAC name	N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]-1-benzothiophene-2-carboxamide
Molecular weight	610.773
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	5.1
Synonyms	BDBM50002957
Inchi Key	HBFPLRNQVZTHGZ-GDLZYMKVSA-N
Inchi ID	InChI=1S/C35H38N4O4S/c40-32(36-15-8-16-39-17-19-43-20-18-39)29(21-25-9-2-1-3-10-25)37-34(42)35(23-27-12-4-5-13-28(27)24-35)38-33(41)31-22-26-11-6-7-14-30(26)44-31/h1-7,9-14,22,29H,8,15-21,23-24H2,(H,36,40)(H,37,42)(H,38,41)/t29-/m1/s1
PubChem CID	44434204
ChEMBL	CHEMBL398028
IUPHAR	N/A
BindingDB	50002957
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
Ki	100.0 nM	PMID17604625	BindingDB,ChEMBL

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