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	Sphingosine 1-phosphate receptor 2
Species	Homo sapiens (Human)
Gene	S1PR2
Synonym	Endothelial differentiation G-protein coupled receptor 5 Sphingosine 1-phosphate receptor Edg-5 S1P2 receptor S1P2 S1P receptor Edg-5 S1P receptor 2 edg5 endothelial differentiation G protein-coupled receptor 5 GPCR18 Gpcr13 G protein-coupled receptor 13 [ Show all ]
Disease	Hypertension
Length	353
Amino acid sequence	MGSLYSEYLNPNKVQEHYNYTKETLETQETTSRQVASAFIVILCCAIVVENLLVLIAVARNSKFHSAMYLFLGNLAASDLLAGVAFVANTLLSGSVTLRLTPVQWFAREGSAFITLSASVFSLLAIAIERHVAIAKVKLYGSDKSCRMLLLIGASWLISLVLGGLPILGWNCLGHLEACSTVLPLYAKHYVLCVVTIFSIILLAIVALYVRIYCVVRSSHADMAAPQTLALLKTVTIVLGVFIVCWLPAFSILLLDYACPVHSCPILYKAHYFFAVSTLNSLLNPVIYTWRSRDLRREVLRPLQCWRPGVGVQGRRRGGTPGHHLLPLRSSSSLERGMHMPTSPTFLEGNTVV
UniProt	O95136
Protein Data Bank	N/A
GPCR-HGmod model	O95136
3D structure model	This predicted structure model is from GPCR-EXP O95136.
BioLiP	N/A
Therapeutic Target Database	T47888
ChEMBL	CHEMBL2955
IUPHAR	276
DrugBank	N/A

Ligand

Name	MLS000549502
Molecular formula	C34H45N3O3
IUPAC name	N-[3-(adamantane-1-carbonylamino)-5-(piperidine-1-carbonyl)phenyl]adamantane-1-carboxamide
Molecular weight	543.752
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	5.7
Synonyms	cid_4287683 N-[3-[(1-adamantylcarbonyl)amino]-5-(1-piperidinylcarbonyl)phenyl]-1-adamantanecarboxamide AK-968/12971281 MolPort-001-670-434 SR-01000441741 N-[3-(1-adamantylcarbonylamino)-5-piperidin-1-ylcarbonyl-phenyl]adamantane-1-carboxamide ZINC8432758 HMS2371J23 N-[3-[[1-adamantyl(oxo)methyl]amino]-5-[oxo(1-piperidinyl)methyl]phenyl]-1-adamantanecarboxamide AKOS001628852 N,N'-[5-(piperidin-1-ylcarbonyl)-1,3-phenylene]diadamantane-1-carboxamide SR-01000441741-1 CHEMBL1309450 N-[3-(adamantane-1-carbonylamino)-5-(piperidine-1-carbonyl)phenyl]adamantane-1-carboxamide AC1N802K SMR000114790 BDBM41588 N,N'-[5-(piperidin-1-ylcarbonyl)benzene-1,3-diyl]bistricyclo[3.3.1.1~3,7~]decane-1-carboxamide STL172005 [ Show all ]
Inchi Key	CZWKWMBVBQSYHN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H45N3O3/c38-30(37-4-2-1-3-5-37)27-12-28(35-31(39)33-15-21-6-22(16-33)8-23(7-21)17-33)14-29(13-27)36-32(40)34-18-24-9-25(19-34)11-26(10-24)20-34/h12-14,21-26H,1-11,15-20H2,(H,35,39)(H,36,40)
PubChem CID	4287683
ChEMBL	CHEMBL1309450
IUPHAR	N/A
BindingDB	41588
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
IC50	793.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	977.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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