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	G-protein coupled receptor 6
Species	Homo sapiens (Human)
Gene	GPR6
Synonym	GPR6 Sphingosine 1-phosphate receptor GPR6
Disease	N/A
Length	362
Amino acid sequence	MNASAASLNDSQVVVVAAEGAAAAATAAGGPDTGEWGPPAAAALGAGGGANGSLELSSQLSAGPPGLLLPAVNPWDVLLCVSGTVIAGENALVVALIASTPALRTPMFVLVGSLATADLLAGCGLILHFVFQYLVPSETVSLLTVGFLVASFAASVSSLLAITVDRYLSLYNALTYYSRRTLLGVHLLLAATWTVSLGLGLLPVLGWNCLAERAACSVVRPLARSHVALLSAAFFMVFGIMLHLYVRICQVVWRHAHQIALQQHCLAPPHLAATRKGVGTLAVVLGTFGASWLPFAIYCVVGSHEDPAVYTYATLLPATYNSMINPIIYAFRNQEIQRALWLLLCGCFQSKVPFRSRSPSEV
UniProt	P46095
Protein Data Bank	N/A
GPCR-HGmod model	P46095
3D structure model	This predicted structure model is from GPCR-EXP P46095.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3714130
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL3892898
Molecular formula	C22H27F4N5O3S
IUPAC name	N-(2,2-difluoroethyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
Molecular weight	517.544
Hydrogen bond acceptor	12
Hydrogen bond donor	1
XlogP	3.5
Synonyms	N-(2,2-difluoroethyl)-3-(4-(2,4-difluorophenoxyl)piperidin-1-yl)-7-methyl-6-(methylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-amine BDBM190999 SCHEMBL16818248 BNECLYPVBLBWJE-UHFFFAOYSA-N N-(2,2-difluoroethyl)-3-(4-(2,4-difluorophenoxy)piperidin-1-yl)-7-methyl-6-(methylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-amine US9181249, 112 [ Show all ]
Inchi Key	BNECLYPVBLBWJE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H27F4N5O3S/c1-13-9-17-18(12-31(13)35(2,32)33)29-22(21(28-17)27-11-20(25)26)30-7-5-15(6-8-30)34-19-4-3-14(23)10-16(19)24/h3-4,10,13,15,20H,5-9,11-12H2,1-2H3,(H,27,28)
PubChem CID	118159264
ChEMBL	CHEMBL3892898
IUPHAR	N/A
BindingDB	190999
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.0104 nM	, None	BindingDB,ChEMBL
IC50	10400.0 nM	N/A	BindingDB

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