Zhang Lab

University of Michigan

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 ●DMFold ●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	Mesocricetus auratus (Golden hamster)
Gene	TACR2
Synonym	Neurokinin A receptor NK-2 receptor NK-2R SKR Tachykinin receptor 2
Disease	N/A for non-human GPCRs
Length	384
Amino acid sequence	MGGRAIVTDTNIFSGLESNTTGVTAFSMPAWQLALWATAYLGLVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPITKATIAGIWLVALALASPQCFYSTITVDQGATKCVVAWPNDNGGKMLLLYHLVVFVLVYFLPLVVMFVAYSVIGLTLWKRAVPRHQAHGANLRHLHAKKKFVKAMVLVVLTFAICWLPYHLYFILGSFQKDIYYRKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTEEDRLELTRTPSLSRRVNRCHTKETLFMTADMTHSEATNGQVGSPQDVEPAAP
UniProt	P51144
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	CHEMBL2304405
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL292766
Molecular formula	C27H27N3O3
IUPAC name	benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
Molecular weight	441.531
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	4.7
Synonyms	MolPort-007-567-951 BDBM50289801 ZINC9804746 benzyl N-[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(phenethylamino)ethyl]carbamate MCULE-9277667016 AKOS001667091 [(S)-2-(1H-Indol-3-yl)-1-phenethylcarbamoyl-ethyl]-carbamic acid benzyl ester [ Show all ]
Inchi Key	GTTXOKRFAXQYEU-VWLOTQADSA-N
Inchi ID	InChI=1S/C27H27N3O3/c31-26(28-16-15-20-9-3-1-4-10-20)25(17-22-18-29-24-14-8-7-13-23(22)24)30-27(32)33-19-21-11-5-2-6-12-21/h1-14,18,25,29H,15-17,19H2,(H,28,31)(H,30,32)/t25-/m0/s1
PubChem CID	44301871
ChEMBL	CHEMBL292766
IUPHAR	N/A
BindingDB	50289801
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3270.0 nM	, Bioorg. Med. Chem. Lett., (1997) 7:15:1957	BindingDB,ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218