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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL3589951
Molecular formula	C31H31F5N2O3
IUPAC name	2-(4-fluorophenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-hydroxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
Molecular weight	574.592
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	5.5
Synonyms	BDBM50097900
Inchi Key	PEAXKZJSQUEGLG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H31F5N2O3/c32-24-3-1-21(2-4-24)27(29(40)37-19-20-15-23(31(34,35)36)18-25(33)16-20)7-11-38-12-9-30(10-13-38)28-6-5-26(39)17-22(28)8-14-41-30/h1-6,15-18,27,39H,7-14,19H2,(H,37,40)
PubChem CID	122181237
ChEMBL	CHEMBL3589951
IUPHAR	N/A
BindingDB	50097900
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.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
494780	C-C chemokine receptor type 2	P41597	CCR2	Homo sapiens (Human)	374
494781	C-C chemokine receptor type 2	P51683	Ccr2	Mus musculus (Mouse)	373

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